CID 10630244

Tetraacyl-sulfo-quinovopyranosyl glycerol

Structural Information

Molecular Formula
C75H138O14S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC)CS(=O)(=O)O)O
InChI
InChI=1S/C75H138O14S/c1-5-9-13-17-21-25-29-33-34-38-39-43-47-51-55-59-68(76)84-63-66(86-69(77)60-56-52-48-44-40-35-30-26-22-18-14-10-6-2)64-85-75-74(89-71(79)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)73(72(80)67(87-75)65-90(81,82)83)88-70(78)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3/h21,25,33-34,66-67,72-75,80H,5-20,22-24,26-32,35-65H2,1-4H3,(H,81,82,83)/b25-21-,34-33-/t66-,67-,72-,73+,74-,75+/m1/s1
InChIKey
XKYXXXVGQYGUCV-AXWXJRNWSA-N
Compound name
[(2S,3S,4S,5R,6S)-4,5-di(hexadecanoyloxy)-6-[(2S)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3-hydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1294.9807 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1295.9880 396.9
[M+Na]+ 1317.9699 394.5
[M-H]- 1293.9734 385.0
[M+NH4]+ 1313.0145 410.4
[M+K]+ 1333.9439 410.3
[M+H-H2O]+ 1277.9780 395.9
[M+HCOO]- 1339.9789 391.0
[M+CH3COO]- 1353.9946 368.5
[M+Na-2H]- 1315.9554 366.3
[M]+ 1294.9802 410.4
[M]- 1294.9812 410.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.