CID 134812485

Ohodia-pg

Structural Information

Molecular Formula
C32H57O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C32H57O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31(38)42-25-29(26-44-46(40,41)43-24-28(35)23-33)45-32(39)20-17-18-27(34)21-22-30(36)37/h9-10,21-22,27-29,33-35H,2-8,11-20,23-26H2,1H3,(H,36,37)(H,40,41)/b10-9-,22-21+/t27?,28-,29+/m0/s1
InChIKey
HXVQWNFGBKQYSX-YRUVPJESSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-hydroxy-8-oxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.3537 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.36098 261.0
[M+Na]+ 703.34292 260.0
[M-H]- 679.34642 259.9
[M+NH4]+ 698.38752 267.1
[M+K]+ 719.31686 260.1
[M+H-H2O]+ 663.35096 250.6
[M+HCOO]- 725.35190 253.6
[M+CH3COO]- 739.36755 262.0
[M+Na-2H]- 701.32837 240.9
[M]+ 680.35315 259.0
[M]- 680.35425 259.0
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.