CID 52929032

Pa(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H61O8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m1/s1
InChIKey
SXJYGMXFGUUCQI-LZWDUWJWSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

688.4104 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.41768 259.9
[M+Na]+ 711.39962 265.2
[M-H]- 687.40312 254.7
[M+NH4]+ 706.44422 266.4
[M+K]+ 727.37356 264.5
[M+H-H2O]+ 671.40766 250.6
[M+HCOO]- 733.40860 267.2
[M+CH3COO]- 747.42425 268.6
[M+Na-2H]- 709.38507 242.2
[M]+ 688.40985 256.8
[M]- 688.41095 256.8
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.