CID 131802715

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

Structural Information

Molecular Formula
C37H72O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C37H72O5/c1-5-33(3)27-23-19-15-13-11-9-7-8-10-12-14-16-21-25-29-36(39)41-32-35(31-38)42-37(40)30-26-22-18-17-20-24-28-34(4)6-2/h33-35,38H,5-32H2,1-4H3/t33?,34?,35-/m0/s1
InChIKey
BTIDBOGHDJXCAF-YLNHBKTGSA-N
Compound name
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
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 258.7
[M+Na]+ 619.52718 264.1
[M-H]- 595.53068 247.2
[M+NH4]+ 614.57178 263.8
[M+K]+ 635.50112 267.1
[M+H-H2O]+ 579.53522 259.9
[M+HCOO]- 641.53616 255.4
[M+CH3COO]- 655.55181 265.2
[M+Na-2H]- 617.51263 243.2
[M]+ 596.53741 258.5
[M]- 596.53851 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.