CID 52928945

Pa(18:2(9z,12z)/19:0)

Structural Information

Molecular Formula
C40H75O8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C40H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38H,3-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b14-12-,20-18-/t38-/m1/s1
InChIKey
SPCQQZLEMNOYKF-LTIPFYSGSA-N
Compound name
[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.51996 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.527236 273.8
[M+Na]+ 737.509178 275.2
[M-H]- 713.512684 263.2
[M+NH4]+ 732.553783 278.2
[M+K]+ 753.483118 277.8
[M+H-H2O]+ 697.517220 264.0
[M+HCOO]- 759.518161 275.6
[M+CH3COO]- 773.533811 278.8
[M+Na-2H]- 735.494626 252.7
[M]+ 714.51941142 272.0
[M]- 714.52050858 272.0
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.