CID 52929017

Pa(18:4(6z,9z,12z,15z)/13:0)

Structural Information

Molecular Formula
C34H59O8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C34H59O8P/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/h5,7,11,13,16-17,19,21,32H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H2,37,38,39)/b7-5-,13-11-,17-16-,21-19-/t32-/m1/s1
InChIKey
RQEPQIUBNBPVKP-WBBYUPRNSA-N
Compound name
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.3948 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.40208 249.9
[M+Na]+ 649.38402 253.7
[M-H]- 625.38752 243.3
[M+NH4]+ 644.42862 255.1
[M+K]+ 665.35796 252.7
[M+H-H2O]+ 609.39206 240.9
[M+HCOO]- 671.39300 255.8
[M+CH3COO]- 685.40865 259.9
[M+Na-2H]- 647.36947 232.3
[M]+ 626.39425 247.4
[M]- 626.39535 247.4
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.