PubChemLite - 18:2,16:0 sulfoglycolipid (C43H78O12S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H78O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-43,46-48H,3-10,12,14-16,19-35H2,1-2H3,(H,49,50,51)/b13-11-,18-17-

InChIKey

WELNTIVSBRLQJU-BCTRXSSUSA-N

Compound name

[6-[2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-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]+	819.52868	293.5
[M+Na]+	841.51062	292.6
[M-H]-	817.51412	286.1
[M+NH4]+	836.55522	297.0
[M+K]+	857.48456	296.3
[M+H-H2O]+	801.51866	291.0
[M+HCOO]-	863.51960	299.8
[M+CH3COO]-	877.53525	290.3
[M+Na-2H]-	839.49607	270.9
[M]+	818.52085	294.8
[M]-	818.52195	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.52868

293.5

[M+Na]+

841.51062

292.6

[M-H]-

817.51412

286.1

[M+NH4]+

836.55522

297.0

[M+K]+

857.48456

296.3

[M+H-H2O]+

801.51866

291.0

[M+HCOO]-

863.51960

299.8

[M+CH3COO]-

877.53525

290.3

[M+Na-2H]-

839.49607

270.9

[M]+

818.52085

294.8

[M]-

818.52195

294.8

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

18:2,16:0 sulfoglycolipid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe