CID 134812513

Okoha-pa

Structural Information

Molecular Formula
C28H47O10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C28H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,26H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t26-/m1/s1
InChIKey
TVFXQYCFQUNKIM-AXBYXETNSA-N
Compound name
[(2R)-2-[(E)-4,7-dioxohept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2907 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.29798 236.8
[M+Na]+ 597.27992 241.0
[M-H]- 573.28342 235.0
[M+NH4]+ 592.32452 245.2
[M+K]+ 613.25386 238.0
[M+H-H2O]+ 557.28796 229.3
[M+HCOO]- 619.28890 242.3
[M+CH3COO]- 633.30455 248.8
[M+Na-2H]- 595.26537 221.4
[M]+ 574.29015 235.6
[M]- 574.29125 235.6
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.