CID 131799605

Dg(a-21:0/0:0/i-13:0)

Structural Information

Molecular Formula
C37H72O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C37H72O5/c1-5-34(4)28-24-20-16-12-10-8-6-7-9-11-13-17-21-25-29-36(39)41-31-35(38)32-42-37(40)30-26-22-18-14-15-19-23-27-33(2)3/h33-35,38H,5-32H2,1-4H3/t34?,35-/m1/s1
InChIKey
WCRYSPBMBGQMND-ICBMVRCQSA-N
Compound name
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.53796 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.54524 264.1
[M+Na]+ 619.52718 264.3
[M+NH4]+ 614.57178 266.5
[M+K]+ 635.50112 264.4
[M-H]- 595.53068 251.4
[M+Na-2H]- 617.51263 263.0
[M]+ 596.53741 260.9
[M]- 596.53851 260.9
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.