CID 44146062

Einecs 301-844-5

Structural Information

Molecular Formula
C21H37O7P
SMILES
CCCOC(=O)C(C(CCCCC/C=C\C/C=C\C/C=C\CC)OP(=O)(O)O)O
InChI
InChI=1S/C21H37O7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(28-29(24,25)26)20(22)21(23)27-18-4-2/h5-6,8-9,11-12,19-20,22H,3-4,7,10,13-18H2,1-2H3,(H2,24,25,26)/b6-5-,9-8-,12-11-
InChIKey
DCGOGTMKYCOAPS-AGRJPVHOSA-N
Compound name
propyl (9Z,12Z,15Z)-2-hydroxy-3-phosphonooxyoctadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2277 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.23498 202.2
[M+Na]+ 455.21692 206.6
[M-H]- 431.22042 198.0
[M+NH4]+ 450.26152 204.2
[M+K]+ 471.19086 201.4
[M+H-H2O]+ 415.22496 193.4
[M+HCOO]- 477.22590 210.1
[M+CH3COO]- 491.24155 221.3
[M+Na-2H]- 453.20237 189.3
[M]+ 432.22715 198.5
[M]- 432.22825 198.5
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

No patent data available for this compound.