CID 53478141

Diacylglycerol(18:3n3/14:1n5)

Structural Information

Molecular Formula
C35H60O5
SMILES
CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C35H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,33,36H,3-4,6,8-9,14-15,18-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-/t33-/m0/s1
InChIKey
HRKVGHDLVUYVQB-UKRSEQBJSA-N
Compound name
[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

560.4441 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.45138 246.5
[M+Na]+ 583.43332 248.8
[M+NH4]+ 578.47792 247.1
[M+K]+ 599.40726 248.1
[M-H]- 559.43682 235.1
[M+Na-2H]- 581.41877 247.3
[M]+ 560.44355 243.8
[M]- 560.44465 243.8
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.