CID 134812488

Ohoda-pg

Structural Information

Molecular Formula
C36H65O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C36H65O12P/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/h9-10,22,24,27,32-34,38-40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/b10-9-,24-22+/t32?,33-,34+/m0/s1
InChIKey
AAULHHPRBHMMFM-MMSSRWOLSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.4214 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.42868 271.5
[M+Na]+ 743.41062 270.9
[M-H]- 719.41412 267.5
[M+NH4]+ 738.45522 277.6
[M+K]+ 759.38456 272.1
[M+H-H2O]+ 703.41866 261.3
[M+HCOO]- 765.41960 266.8
[M+CH3COO]- 779.43525 271.8
[M+Na-2H]- 741.39607 250.3
[M]+ 720.42085 270.0
[M]- 720.42195 270.0
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.