CID 56936025

158442-03-6

Structural Information

Molecular Formula
C21H42O2
SMILES
CC(C)CCCC(C)CCCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C21H42O2/c1-18(2)14-13-16-20(5)15-11-9-7-6-8-10-12-17-23-21(22)19(3)4/h18-20H,6-17H2,1-5H3
InChIKey
WEUUVFYXSHQOIT-UHFFFAOYSA-N
Compound name
10,14-dimethylpentadecyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.31848 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 194.0
[M+Na]+ 349.30770 194.6
[M-H]- 325.31120 191.9
[M+NH4]+ 344.35230 208.2
[M+K]+ 365.28164 192.6
[M+H-H2O]+ 309.31574 187.1
[M+HCOO]- 371.31668 209.6
[M+CH3COO]- 385.33233 217.7
[M+Na-2H]- 347.29315 188.0
[M]+ 326.31793 200.6
[M]- 326.31903 200.6
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