CID 134812518

Okodia-pa

Structural Information

Molecular Formula
C29H49O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C29H49O11P/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/h9-10,21-22,26H,2-8,11-20,23-24H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-,22-21+/t26-/m1/s1
InChIKey
VXDWKQOMTIIWSK-UKDIVRNCSA-N
Compound name
(E)-8-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3013 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30858 242.7
[M+Na]+ 627.29052 245.5
[M-H]- 603.29402 242.1
[M+NH4]+ 622.33512 251.0
[M+K]+ 643.26446 243.5
[M+H-H2O]+ 587.29856 234.5
[M+HCOO]- 649.29950 243.5
[M+CH3COO]- 663.31515 252.3
[M+Na-2H]- 625.27597 226.2
[M]+ 604.30075 241.1
[M]- 604.30185 241.1
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.