CID 134812377

Ohodia-pe

Structural Information

Molecular Formula
C31H56NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C31H56NO11P/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/h9-10,21-22,27-28,33H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/b10-9-,22-21+/t27?,28-/m1/s1
InChIKey
UEDDAHACYJGEFH-RQSJOKQISA-N
Compound name
(E)-8-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]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

649.3591 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.36638 250.9
[M+Na]+ 672.34832 253.7
[M-H]- 648.35182 250.4
[M+NH4]+ 667.39292 256.7
[M+K]+ 688.32226 251.6
[M+H-H2O]+ 632.35636 240.9
[M+HCOO]- 694.35730 247.4
[M+CH3COO]- 708.37295 263.6
[M+Na-2H]- 670.33377 232.8
[M]+ 649.35855 246.3
[M]- 649.35965 246.3
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.