CID 134812407

Okhdia-ps

Structural Information

Molecular Formula
C31H52NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C31H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(36)42-22-26(23-43-46(40,41)44-24-27(32)31(38)39)45-30(37)21-19-25(33)18-20-28(34)35/h9-10,18,20,26-27H,2-8,11-17,19,21-24,32H2,1H3,(H,34,35)(H,38,39)(H,40,41)/b10-9-,20-18+/t26-,27+/m1/s1
InChIKey
FTLKEFYXCKSGQK-AHDCADSYSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-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

677.3176 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.32488 255.4
[M+Na]+ 700.30682 259.1
[M-H]- 676.31032 260.1
[M+NH4]+ 695.35142 266.3
[M+K]+ 716.28076 257.2
[M+H-H2O]+ 660.31486 246.8
[M+HCOO]- 722.31580 248.2
[M+CH3COO]- 736.33145 267.7
[M+Na-2H]- 698.29227 238.5
[M]+ 677.31705 253.0
[M]- 677.31815 253.0
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.