CID 134812480

Ohoha-pg

Structural Information

Molecular Formula
C31H55O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(/C=C/C=O)O
InChI
InChI=1S/C31H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-29(26-42-44(38,39)41-24-28(35)23-33)43-31(37)21-20-27(34)18-17-22-32/h9-10,17-18,22,27-29,33-35H,2-8,11-16,19-21,23-26H2,1H3,(H,38,39)/b10-9-,18-17+/t27?,28-,29+/m0/s1
InChIKey
AHOPWIMCFHCTSM-HJEVCKDUSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.34314 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.35042 254.7
[M+Na]+ 673.33236 255.0
[M-H]- 649.33586 252.7
[M+NH4]+ 668.37696 261.0
[M+K]+ 689.30630 254.2
[M+H-H2O]+ 633.34040 245.0
[M+HCOO]- 695.34134 252.1
[M+CH3COO]- 709.35699 258.4
[M+Na-2H]- 671.31781 235.6
[M]+ 650.34259 252.7
[M]- 650.34369 252.7
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.