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

1
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

patents stripe