CID 134812520

Ohodia-pa

Structural Information

Molecular Formula
C29H51O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C29H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(33)38-23-26(24-39-41(35,36)37)40-29(34)20-17-18-25(30)21-22-27(31)32/h9-10,21-22,25-26,30H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t25?,26-/m1/s1
InChIKey
PCXXXAFJPGXNHD-FXQWLORRSA-N
Compound name
(E)-4-hydroxy-8-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-8-oxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3169 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.32418 242.7
[M+Na]+ 629.30612 243.9
[M-H]- 605.30962 240.9
[M+NH4]+ 624.35072 248.3
[M+K]+ 645.28006 242.4
[M+H-H2O]+ 589.31416 233.2
[M+HCOO]- 651.31510 241.1
[M+CH3COO]- 665.33075 251.0
[M+Na-2H]- 627.29157 225.1
[M]+ 606.31635 239.9
[M]- 606.31745 239.9
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.