CID 53478550

Diacylglycerol(24:0/18:3n6)

Structural Information

Molecular Formula
C45H82O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H82O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,30,32,43,46H,3-11,13,15-17,19-24,26-29,31,33-42H2,1-2H3/b14-12-,25-18-,32-30-/t43-/m0/s1
InChIKey
NUOJGLPEAPUTSD-LCRKKDPZSA-N
Compound name
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

702.6162 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.62348 279.7
[M+Na]+ 725.60542 284.5
[M-H]- 701.60892 264.6
[M+NH4]+ 720.65002 282.4
[M+K]+ 741.57936 288.4
[M+H-H2O]+ 685.61346 279.0
[M+HCOO]- 747.61440 280.7
[M+CH3COO]- 761.63005 282.0
[M+Na-2H]- 723.59087 261.1
[M]+ 702.61565 278.6
[M]- 702.61675 278.6
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.