CID 52928990

Pa(18:3(9z,12z,15z)/14:0)

Structural Information

Molecular Formula
C35H63O8P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H2,38,39,40)/b7-5-,13-11-,17-16-/t33-/m1/s1
InChIKey
SORHESCXNCMGIL-DKEKZCSRSA-N
Compound name
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

642.4261 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.43338 256.1
[M+Na]+ 665.41532 258.2
[M+NH4]+ 660.45992 260.1
[M+K]+ 681.38926 257.9
[M-H]- 641.41882 247.1
[M+Na-2H]- 663.40077 257.1
[M]+ 642.42555 254.5
[M]- 642.42665 254.5
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.