CID 56936361

1-pentadecanoyl-2-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C35H64O5
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h9,11,15,17,33,36H,3-8,10,12-14,16,18-32H2,1-2H3/b11-9-,17-15-/t33-/m0/s1
InChIKey
OKQVLYAHOWEMGJ-KZNREHGGSA-N
Compound name
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.4754 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.48268 248.6
[M+Na]+ 587.46462 254.5
[M-H]- 563.46812 236.4
[M+NH4]+ 582.50922 251.2
[M+K]+ 603.43856 254.8
[M+H-H2O]+ 547.47266 249.0
[M+HCOO]- 609.47360 252.5
[M+CH3COO]- 623.48925 255.8
[M+Na-2H]- 585.45007 233.6
[M]+ 564.47485 247.8
[M]- 564.47595 247.8
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.