CID 134812486

Okoda-pg

Structural Information

Molecular Formula
C36H63O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(=O)/C=C/C=O
InChI
InChI=1S/C36H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-35(41)45-30-34(31-47-49(43,44)46-29-33(40)28-38)48-36(42)26-21-18-15-16-19-23-32(39)24-22-27-37/h9-10,22,24,27,33-34,38,40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/b10-9-,24-22+/t33-,34+/m0/s1
InChIKey
XNLMBDDHOWGDJY-WUQGKXQPSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-9,12-dioxododec-10-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.4057 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.41298 271.6
[M+Na]+ 741.39492 272.7
[M-H]- 717.39842 268.9
[M+NH4]+ 736.43952 280.4
[M+K]+ 757.36886 273.4
[M+H-H2O]+ 701.40296 262.7
[M+HCOO]- 763.40390 269.4
[M+CH3COO]- 777.41955 273.1
[M+Na-2H]- 739.38037 251.6
[M]+ 718.40515 271.4
[M]- 718.40625 271.4
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.