CID 134812507

Oob-pa

Structural Information

Molecular Formula
C25H45O9P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC=O
InChI
InChI=1S/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/b10-9-/t23-/m1/s1
InChIKey
LRGUKMWMPRQYIR-DJYGDJEFSA-N
Compound name
[(2R)-2-(4-oxobutanoyloxy)-3-phosphonooxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2801 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.28738 226.0
[M+Na]+ 543.26932 229.6
[M-H]- 519.27282 221.7
[M+NH4]+ 538.31392 231.5
[M+K]+ 559.24326 225.8
[M+H-H2O]+ 503.27736 218.1
[M+HCOO]- 565.27830 233.6
[M+CH3COO]- 579.29395 239.8
[M+Na-2H]- 541.25477 210.8
[M]+ 520.27955 224.2
[M]- 520.28065 224.2
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.