CID 87978475

Schembl6346845

Structural Information

Molecular Formula
C23H41O7P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)O)O
InChI
InChI=1S/C23H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,22,24H,2-5,8,11,14-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-
InChIKey
LZSKMXWVALYCLG-QNEBEIHSSA-N
Compound name
(2-hydroxy-3-phosphonooxypropyl) (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

460.259 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.26628 209.9
[M+Na]+ 483.24822 213.5
[M-H]- 459.25172 203.4
[M+NH4]+ 478.29282 210.2
[M+K]+ 499.22216 208.6
[M+H-H2O]+ 443.25626 200.3
[M+HCOO]- 505.25720 219.3
[M+CH3COO]- 519.27285 226.4
[M+Na-2H]- 481.23367 195.4
[M]+ 460.25845 205.9
[M]- 460.25955 205.9
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

patents stripe