CID 131802709

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

Structural Information

Molecular Formula
C37H72O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
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)41-32-35(31-38)42-37(40)30-26-22-18-14-15-19-23-27-33(2)3/h33-35,38H,5-32H2,1-4H3/t34?,35-/m0/s1
InChIKey
KHHGOPPUCUKNKL-HTIIIDOHSA-N
Compound name
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
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]+ 597.545236 258.7
[M+Na]+ 619.527178 264.1
[M-H]- 595.530684 247.2
[M+NH4]+ 614.571783 263.8
[M+K]+ 635.501118 267.1
[M+H-H2O]+ 579.535220 259.9
[M+HCOO]- 641.536161 255.4
[M+CH3COO]- 655.551811 265.2
[M+Na-2H]- 617.512626 243.2
[M]+ 596.53741142 258.5
[M]- 596.53850858 258.5
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.