CID 53478100

Diacylglycerol(18:2/15:0)

Structural Information

Molecular Formula
C36H66O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H66O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,34,37H,3-10,12,14-16,19-33H2,1-2H3/b13-11-,18-17-/t34-/m0/s1
InChIKey
MHCWPULAANBCFD-DLUHYBPJSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

578.491 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.49828 254.8
[M+Na]+ 601.48022 256.1
[M+NH4]+ 596.52482 255.4
[M+K]+ 617.45416 255.7
[M-H]- 577.48372 241.5
[M+Na-2H]- 599.46567 254.3
[M]+ 578.49045 251.4
[M]- 578.49155 251.4
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.