CID 134812483

Okodia-pg

Structural Information

Molecular Formula
C32H55O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C32H55O13P/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/h9-10,21-22,28-29,33,35H,2-8,11-20,23-26H2,1H3,(H,36,37)(H,40,41)/b10-9-,22-21+/t28-,29+/m0/s1
InChIKey
AZTJXFCWETZUFF-VHHHJJJWSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.34528 261.1
[M+Na]+ 701.32722 261.7
[M-H]- 677.33072 261.3
[M+NH4]+ 696.37182 269.8
[M+K]+ 717.30116 261.3
[M+H-H2O]+ 661.33526 252.0
[M+HCOO]- 723.33620 256.1
[M+CH3COO]- 737.35185 263.2
[M+Na-2H]- 699.31267 242.1
[M]+ 678.33745 260.3
[M]- 678.33855 260.3
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.