CID 545664

6,10,13-trimethyltetradecyl isovalerate

Structural Information

Molecular Formula
C22H44O2
SMILES
CC(C)CCC(C)CCCC(C)CCCCCOC(=O)CC(C)C
InChI
InChI=1S/C22H44O2/c1-18(2)14-15-21(6)13-10-12-20(5)11-8-7-9-16-24-22(23)17-19(3)4/h18-21H,7-17H2,1-6H3
InChIKey
APHRWGIGLRUJLA-UHFFFAOYSA-N
Compound name
6,10,13-trimethyltetradecyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

340.33414 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.34142 198.4
[M+Na]+ 363.32336 198.4
[M-H]- 339.32686 196.2
[M+NH4]+ 358.36796 212.0
[M+K]+ 379.29730 196.7
[M+H-H2O]+ 323.33140 191.6
[M+HCOO]- 385.33234 212.7
[M+CH3COO]- 399.34799 221.5
[M+Na-2H]- 361.30881 190.7
[M]+ 340.33359 204.7
[M]- 340.33469 204.7
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.