CID 52928991

Pa(18:3(9z,12z,15z)/14:1(9z))

Structural Information

Molecular Formula
C35H61O8P
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C35H61O8P/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/h5,7,10-13,16-17,33H,3-4,6,8-9,14-15,18-32H2,1-2H3,(H2,38,39,40)/b7-5-,12-10-,13-11-,17-16-/t33-/m1/s1
InChIKey
TYFGDPJEZQUOJC-PGAHYINQSA-N
Compound name
[(2R)-3-phosphonooxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

640.4104 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.41768 253.9
[M+Na]+ 663.39962 256.4
[M+NH4]+ 658.44422 257.8
[M+K]+ 679.37356 256.0
[M-H]- 639.40312 245.6
[M+Na-2H]- 661.38507 255.3
[M]+ 640.40985 252.6
[M]- 640.41095 252.6
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

No patent data available for this compound.