CID 6858007

Sodium hydrogen (r)-12-(sulphooxy)oleate

Structural Information

Molecular Formula
C18H34O6S
SMILES
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C18H34O6S/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H,21,22,23)/b12-9-/t17-/m1/s1
InChIKey
CYKFQSXTIVGYDT-QJWNTBNXSA-N
Compound name
(Z,12R)-12-sulfooxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

86
Patents

378.2076 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21488 193.1
[M+Na]+ 401.19682 194.4
[M-H]- 377.20032 188.3
[M+NH4]+ 396.24142 197.0
[M+K]+ 417.17076 190.2
[M+H-H2O]+ 361.20486 186.4
[M+HCOO]- 423.20580 206.9
[M+CH3COO]- 437.22145 211.5
[M+Na-2H]- 399.18227 189.4
[M]+ 378.20705 201.0
[M]- 378.20815 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe