CID 121232711

Chebi:132356

Structural Information

Molecular Formula
C83H142N2O32P4
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@@H]([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)OC[C@@H](CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1
InChIKey
PHJBVOZAIVTFTI-ZRFKAQIOSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-5-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-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

0
References

0
Patents

1802.8496 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1803.8569 407.3
[M+Na]+ 1825.8388 400.2
[M-H]- 1801.8423 422.6
[M+NH4]+ 1820.8834 407.0
[M+K]+ 1841.8128 392.3
[M+H-H2O]+ 1785.8469 391.6
[M+HCOO]- 1847.8478 405.0
[M+CH3COO]- 1861.8635 404.5
[M+Na-2H]- 1823.8243 446.5
[M]+ 1802.8491 392.9
[M]- 1802.8501 392.9
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.