PubChemLite - 9-octadecenoic acid, 12-(sulfooxy)-, 1,1',1''-(1,2,3-propanetriyl) ester, sodium salt (1:3), (9z,9'z,9''z,12r,12'r,12''r)- (C57H104O18S3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(OS(=O)(=O)O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(OS(=O)(=O)O)CCCCCC

InChI

InChI=1S/C57H104O18S3/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)/b34-25+,35-26+,36-27+

InChIKey

OHUUDLZYGDRPRB-GXCCKLQBSA-N

Compound name

2,3-bis[[(E)-12-sulfooxyoctadec-9-enoyl]oxy]propyl (E)-12-sulfooxyoctadec-9-enoate

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]+	1173.6457	371.1
[M+Na]+	1195.6276	363.8
[M-H]-	1171.6311	365.9
[M+NH4]+	1190.6722	386.5
[M+K]+	1211.6016	377.4
[M+H-H2O]+	1155.6357	364.5
[M+HCOO]-	1217.6366	355.8
[M+CH3COO]-	1231.6523	327.0
[M+Na-2H]-	1193.6131	343.8
[M]+	1172.6379	389.6
[M]-	1172.6389	389.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1173.6457

371.1

[M+Na]+

1195.6276

363.8

[M-H]-

1171.6311

365.9

[M+NH4]+

1190.6722

386.5

[M+K]+

1211.6016

377.4

[M+H-H2O]+

1155.6357

364.5

[M+HCOO]-

1217.6366

355.8

[M+CH3COO]-

1231.6523

327.0

[M+Na-2H]-

1193.6131

343.8

[M]+

1172.6379

389.6

[M]-

1172.6389

389.6

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

9-octadecenoic acid, 12-(sulfooxy)-, 1,1',1''-(1,2,3-propanetriyl) ester, sodium salt (1:3), (9z,9'z,9''z,12r,12'r,12''r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe