CID 134812523

Ohoda-pa

Structural Information

Molecular Formula
C33H59O10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C33H59O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-32(36)41-28-31(29-42-44(38,39)40)43-33(37)26-21-18-15-16-19-23-30(35)24-22-27-34/h9-10,22,24,27,30-31,35H,2-8,11-21,23,25-26,28-29H2,1H3,(H2,38,39,40)/b10-9-,24-22+/t30?,31-/m1/s1
InChIKey
JKUOYOSPPXSBJG-YTBWUKFBSA-N
Compound name
[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.3846 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.39188 254.1
[M+Na]+ 669.37382 255.7
[M-H]- 645.37732 249.2
[M+NH4]+ 664.41842 259.7
[M+K]+ 685.34776 255.3
[M+H-H2O]+ 629.38186 244.7
[M+HCOO]- 691.38280 255.1
[M+CH3COO]- 705.39845 261.3
[M+Na-2H]- 667.35927 235.4
[M]+ 646.38405 251.9
[M]- 646.38515 251.9
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.