CID 53477947

Cpa(18:2(9z,12z)/0:0)

Structural Information

Molecular Formula
C21H37O6P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1COP(=O)(O1)O
InChI
InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H,23,24)/b7-6-,10-9-
InChIKey
AZRMIMGGEACCGU-HZJYTTRNSA-N
Compound name
(2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

416.2328 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24008 208.8
[M+Na]+ 439.22202 210.3
[M-H]- 415.22552 208.4
[M+NH4]+ 434.26662 219.9
[M+K]+ 455.19596 208.3
[M+H-H2O]+ 399.23006 200.4
[M+HCOO]- 461.23100 229.7
[M+CH3COO]- 475.24665 221.2
[M+Na-2H]- 437.20747 204.5
[M]+ 416.23225 217.1
[M]- 416.23335 217.1
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