PubChemLite - 1,2-di-o-myristoyl-3-o-(6-sulfoquinovopyranosyl)glycerol (C37H70O12S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45)

InChIKey

QYYCNBNXSCGWDD-UHFFFAOYSA-N

Compound name

[6-[2,3-di(tetradecanoyloxy)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]+	739.46608	277.7
[M+Na]+	761.44802	276.7
[M-H]-	737.45152	270.9
[M+NH4]+	756.49262	280.6
[M+K]+	777.42196	278.9
[M+H-H2O]+	721.45606	275.8
[M+HCOO]-	783.45700	284.7
[M+CH3COO]-	797.47265	276.6
[M+Na-2H]-	759.43347	256.6
[M]+	738.45825	278.8
[M]-	738.45935	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.46608

277.7

[M+Na]+

761.44802

276.7

[M-H]-

737.45152

270.9

[M+NH4]+

756.49262

280.6

[M+K]+

777.42196

278.9

[M+H-H2O]+

721.45606

275.8

[M+HCOO]-

783.45700

284.7

[M+CH3COO]-

797.47265

276.6

[M+Na-2H]-

759.43347

256.6

[M]+

738.45825

278.8

[M]-

738.45935

278.8

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-myristoyl-3-o-(6-sulfoquinovopyranosyl)glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe