PubChemLite - 1,2-di-o-(8-hexadecenoyl)-3-o-(6-sulfoquinovopyranosyl)glycerol (C41H74O12S)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C/CCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCC/C=C/CCCCCCC

InChI

InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)/b17-15+,18-16+

InChIKey

JAJQHMCAOZKADN-YTEMWHBBSA-N

Compound name

[6-[2,3-bis[[(E)-hexadec-8-enoyl]oxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	791.49738	285.8
[M+Na]+	813.47932	287.5
[M+NH4]+	808.52392	286.3
[M+K]+	829.45326	285.5
[M-H]-	789.48282	278.0
[M+Na-2H]-	811.46477	284.6
[M]+	790.48955	284.3
[M]-	790.49065	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.49738

285.8

[M+Na]+

813.47932

287.5

[M+NH4]+

808.52392

286.3

[M+K]+

829.45326

285.5

[M-H]-

789.48282

278.0

[M+Na-2H]-

811.46477

284.6

[M]+

790.48955

284.3

[M]-

790.49065

284.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2-di-o-(8-hexadecenoyl)-3-o-(6-sulfoquinovopyranosyl)glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe