CID 52928886

Pa(17:2(9z,12z)/19:1(9z))

Structural Information

Molecular Formula
C39H71O8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)O
InChI
InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18-20,37H,3-9,11,13-15,17,21-36H2,1-2H3,(H2,42,43,44)/b12-10-,18-16-,20-19-/t37-/m1/s1
InChIKey
HNFPUQZSVMFIQI-ADWRDLNUSA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.48865 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.49593 268.5
[M+Na]+ 721.47787 270.7
[M-H]- 697.48137 259.1
[M+NH4]+ 716.52247 273.2
[M+K]+ 737.45181 272.4
[M+H-H2O]+ 681.48591 258.9
[M+HCOO]- 743.48685 271.5
[M+CH3COO]- 757.50250 274.9
[M+Na-2H]- 719.46332 248.3
[M]+ 698.48810 266.4
[M]- 698.48920 266.4
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.