CID 122706446

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

Structural Information

Molecular Formula
C96H163N4O43P5
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)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/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1
InChIKey
TYMKFVFBSXXMFU-RJNRLDLZSA-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-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

2214.938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2215.9453 448.3
[M+Na]+ 2237.9272 454.1
[M+NH4]+ 2232.9718 454.5
[M+K]+ 2253.9012 443.8
[M-H]- 2213.9307 453.1
[M+Na-2H]- 2235.9127 466.5
[M]+ 2214.9375 455.5
[M]- 2214.9385 455.5
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.