CID 52929056

Pa(19:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C40H73O8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b8-6-,14-12-,20-18-/t38-/m1/s1
InChIKey
WVGVUPCPBRKQHY-FXECBRQOSA-N
Compound name
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.50433 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.51161 271.7
[M+Na]+ 735.49355 273.8
[M-H]- 711.49705 262.0
[M+NH4]+ 730.53815 276.5
[M+K]+ 751.46749 275.9
[M+H-H2O]+ 695.50159 262.1
[M+HCOO]- 757.50253 274.4
[M+CH3COO]- 771.51818 277.6
[M+Na-2H]- 733.47900 251.2
[M]+ 712.50378 269.7
[M]- 712.50488 269.7
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.