CID 91666447

(9e)-12-(phosphonooxy)octadecenoate(3-)

Structural Information

Molecular Formula
C18H35O6P
SMILES
CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O
InChI
InChI=1S/C18H35O6P/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)(H2,21,22,23)/b12-9+
InChIKey
UJCSYVRPPFDKQR-FMIVXFBMSA-N
Compound name
(E)-12-phosphonooxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.21713 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22441 200.5
[M+Na]+ 401.20635 195.8
[M-H]- 377.20985 185.1
[M+NH4]+ 396.25095 191.2
[M+K]+ 417.18029 198.0
[M+H-H2O]+ 361.21439 191.9
[M+HCOO]- 423.21533 201.8
[M+CH3COO]- 437.23098 213.2
[M+Na-2H]- 399.19180 195.2
[M]+ 378.21658 188.7
[M]- 378.21768 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.