CID 52928958

Pa(18:3(6z,9z,12z)/13:0)

Structural Information

Molecular Formula
C34H61O8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C34H61O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,32H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H2,37,38,39)/b13-11-,17-16-,21-19-/t32-/m1/s1
InChIKey
PHWYPELCNKXYKN-MHYDFLLVSA-N
Compound name
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.4104 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.41768 251.8
[M+Na]+ 651.39962 254.9
[M-H]- 627.40312 244.4
[M+NH4]+ 646.44422 256.7
[M+K]+ 667.37356 254.5
[M+H-H2O]+ 611.40766 242.7
[M+HCOO]- 673.40860 256.8
[M+CH3COO]- 687.42425 261.2
[M+Na-2H]- 649.38507 233.7
[M]+ 628.40985 249.4
[M]- 628.41095 249.4
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.