CID 131801779

Diacylglycerol(20:0/0:0/14:1)

Structural Information

Molecular Formula
C37H70O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h23,25,35,38H,3-22,24,26-34H2,1-2H3/b25-23-/t35-/m0/s1
InChIKey
DNCBXRHMNGJFBC-BMKMJAARSA-N
Compound name
[(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.52234 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.529616 257.7
[M+Na]+ 617.511558 262.7
[M-H]- 593.515064 244.0
[M+NH4]+ 612.556163 260.0
[M+K]+ 633.485498 264.2
[M+H-H2O]+ 577.519600 257.8
[M+HCOO]- 639.520541 260.0
[M+CH3COO]- 653.536191 262.6
[M+Na-2H]- 615.497006 241.4
[M]+ 594.52179142 257.0
[M]- 594.52288858 257.0
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.