CID 131802244

Dg(i-13:0/20:0/0:0)

Structural Information

Molecular Formula
C36H70O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C36H70O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-36(39)41-34(31-37)32-40-35(38)29-26-23-21-18-19-22-25-28-33(2)3/h33-34,37H,4-32H2,1-3H3/t34-/m0/s1
InChIKey
HRHVNFZHGUDLSW-UMSFTDKQSA-N
Compound name
[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.52234 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.52962 260.2
[M+Na]+ 605.51156 260.5
[M+NH4]+ 600.55616 261.7
[M+K]+ 621.48550 260.3
[M-H]- 581.51506 246.5
[M+Na-2H]- 603.49701 259.1
[M]+ 582.52179 256.6
[M]- 582.52289 256.6
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.