CID 52926606

Pg(18:2(9z,12z)/13:0)

Structural Information

Molecular Formula
C37H69O10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C37H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-39H,3-10,12,14-15,18-33H2,1-2H3,(H,42,43)/b13-11-,17-16-/t34-,35+/m0/s1
InChIKey
LEQIXGBEZBNXGA-JCXFCRQFSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.4628 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.47008 270.0
[M+Na]+ 727.45202 270.3
[M-H]- 703.45552 262.8
[M+NH4]+ 722.49662 275.2
[M+K]+ 743.42596 272.0
[M+H-H2O]+ 687.46006 260.1
[M+HCOO]- 749.46100 268.6
[M+CH3COO]- 763.47665 272.7
[M+Na-2H]- 725.43747 249.0
[M]+ 704.46225 268.2
[M]- 704.46335 268.2
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.