CID 134812375

Okodia-pe

Structural Information

Molecular Formula
C31H54NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C31H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-18-27(33)21-22-29(34)35/h9-10,21-22,28H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/b10-9-,22-21+/t28-/m1/s1
InChIKey
URGRUSUUYQAEOW-SAWQOWPESA-N
Compound name
(E)-8-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]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

647.34344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.35072 251.0
[M+Na]+ 670.33266 255.4
[M-H]- 646.33616 251.8
[M+NH4]+ 665.37726 259.6
[M+K]+ 686.30660 252.9
[M+H-H2O]+ 630.34070 242.3
[M+HCOO]- 692.34164 250.0
[M+CH3COO]- 706.35729 264.9
[M+Na-2H]- 668.31811 234.1
[M]+ 647.34289 247.6
[M]- 647.34399 247.6
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.