CID 53478185

Dg(20:0/14:0/0:0)

Structural Information

Molecular Formula
C37H72O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1
InChIKey
YDLMMTKGYJYOBB-DHUJRADRSA-N
Compound name
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.53796 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.545236 260.1
[M+Na]+ 619.527178 264.4
[M-H]- 595.530684 245.5
[M+NH4]+ 614.571783 262.0
[M+K]+ 635.501118 266.4
[M+H-H2O]+ 579.535220 260.1
[M+HCOO]- 641.536161 261.5
[M+CH3COO]- 655.551811 263.8
[M+Na-2H]- 617.512626 243.2
[M]+ 596.53741142 259.6
[M]- 596.53850858 259.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.