CID 134812413

Ohodia-ps

Structural Information

Molecular Formula
C32H56NO13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C32H56NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(37)43-23-27(24-44-47(41,42)45-25-28(33)32(39)40)46-31(38)20-17-18-26(34)21-22-29(35)36/h9-10,21-22,26-28,34H,2-8,11-20,23-25,33H2,1H3,(H,35,36)(H,39,40)(H,41,42)/b10-9-,22-21+/t26?,27-,28+/m1/s1
InChIKey
JGZJCSRMYKNZFS-XRWGASBYSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]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

693.34894 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35622 258.2
[M+Na]+ 716.33816 260.1
[M-H]- 692.34166 261.3
[M+NH4]+ 711.38276 266.4
[M+K]+ 732.31210 259.1
[M+H-H2O]+ 676.34620 248.2
[M+HCOO]- 738.34714 248.2
[M+CH3COO]- 752.36279 269.3
[M+Na-2H]- 714.32361 239.8
[M]+ 693.34839 254.7
[M]- 693.34949 254.7
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.