CID 52928801

Pa(16:1(9z)/17:2(9z,12z))

Structural Information

Molecular Formula
C36H65O8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C36H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,14-17,34H,3-8,10,12-13,18-33H2,1-2H3,(H2,39,40,41)/b11-9-,16-14-,17-15-/t34-/m1/s1
InChIKey
ZJBLNGLAOCACBE-BCIGDFAOSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.4417 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.44898 258.5
[M+Na]+ 679.43092 261.3
[M-H]- 655.43442 250.3
[M+NH4]+ 674.47552 263.4
[M+K]+ 695.40486 261.7
[M+H-H2O]+ 639.43896 249.3
[M+HCOO]- 701.43990 262.8
[M+CH3COO]- 715.45555 266.7
[M+Na-2H]- 677.41637 239.6
[M]+ 656.44115 256.3
[M]- 656.44225 256.3
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.