CID 122706330

Glc-galnac-p-glc-galnac-p-gro-p-mannac-glcnac-pp-undecaprenol

Structural Information

Molecular Formula
C102H173N4O48P5
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H](C([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](COP(=O)(O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/s1
InChIKey
ALVUBZUFDVALLP-ROIUSTHESA-N
Compound name
[(2R,3R,4R,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-[[(2S)-3-[[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

2376.9907 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2377.9980 459.1
[M+Na]+ 2399.9799 453.1
[M-H]- 2375.9834 479.9
[M+NH4]+ 2395.0245 458.9
[M+K]+ 2415.9539 447.8
[M+H-H2O]+ 2359.9880 446.7
[M+HCOO]- 2421.9889 455.3
[M+CH3COO]- 2436.0046 452.8
[M+Na-2H]- 2397.9654 500.3
[M]+ 2376.9902 424.1
[M]- 2376.9912 424.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.