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

66
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 193.5
[M+Na]+ 401.19682 196.9
[M+NH4]+ 396.24142 202.6
[M+K]+ 417.17076 191.6
[M-H]- 377.20032 187.3
[M+Na-2H]- 399.18227 189.7
[M]+ 378.20705 192.0
[M]- 378.20815 192.0
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