CID 134812371

Okhdia-pe

Structural Information

Molecular Formula
C30H52NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C30H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,27H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/b10-9-,20-18+/t27-/m1/s1
InChIKey
FGLLKVIPQTWJAK-FWLMWTQPSA-N
Compound name
(E)-7-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]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

633.3278 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.33508 247.6
[M+Na]+ 656.31702 252.2
[M-H]- 632.32052 248.8
[M+NH4]+ 651.36162 256.2
[M+K]+ 672.29096 249.2
[M+H-H2O]+ 616.32506 239.0
[M+HCOO]- 678.32600 247.0
[M+CH3COO]- 692.34165 262.2
[M+Na-2H]- 654.30247 231.1
[M]+ 633.32725 244.1
[M]- 633.32835 244.1
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.