CID 134812479

Okhdia-pg

Structural Information

Molecular Formula
C31H53O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C31H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,27-28,32,34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,20-18+/t27-,28+/m0/s1
InChIKey
HPNVNBKGCLPHHJ-OWOATLMESA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3224 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.32968 257.7
[M+Na]+ 687.31162 258.5
[M-H]- 663.31512 258.3
[M+NH4]+ 682.35622 266.5
[M+K]+ 703.28556 257.7
[M+H-H2O]+ 647.31966 248.7
[M+HCOO]- 709.32060 253.2
[M+CH3COO]- 723.33625 260.5
[M+Na-2H]- 685.29707 239.2
[M]+ 664.32185 256.8
[M]- 664.32295 256.8
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.