CID 134812482

Okooa-pg

Structural Information

Molecular Formula
C32H55O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/b10-9-,20-18+/t29-,30+/m0/s1
InChIKey
YCEAAUANOREYMN-FHFRGTEHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-5,8-dioxooct-6-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.34314 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.35042 258.2
[M+Na]+ 685.33236 259.9
[M-H]- 661.33586 257.0
[M+NH4]+ 680.37696 267.1
[M+K]+ 701.30630 259.1
[M+H-H2O]+ 645.34040 249.7
[M+HCOO]- 707.34134 257.6
[M+CH3COO]- 721.35699 262.4
[M+Na-2H]- 683.31781 239.9
[M]+ 662.34259 257.5
[M]- 662.34369 257.5
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.