CID 91820474

1-[18-hydroxyoeoyl]-2-[18-hydroxy-linoleoyl]-sn-glycerol

Structural Information

Molecular Formula
C39H70O7
SMILES
C(CCCCO)CCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCO
InChI
InChI=1S/C39H70O7/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(43)45-36-37(35-42)46-39(44)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-42H,5-9,11-13,15-36H2/b3-1-,4-2-,14-10-/t37-/m0/s1
InChIKey
RCALBBVHQNUWNO-OSFDYRCISA-N
Compound name
[(2S)-3-hydroxy-2-[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]oxypropyl] (Z)-18-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

650.51215 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.51943 263.1
[M+Na]+ 673.50137 265.7
[M-H]- 649.50487 250.6
[M+NH4]+ 668.54597 262.7
[M+K]+ 689.47531 267.1
[M+H-H2O]+ 633.50941 260.9
[M+HCOO]- 695.51035 262.8
[M+CH3COO]- 709.52600 264.6
[M+Na-2H]- 671.48682 244.6
[M]+ 650.51160 259.7
[M]- 650.51270 259.7
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.