CID 56935994

10,14-dimethylpentadecyl butyrate

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCC(=O)OCCCCCCCCCC(C)CCCC(C)C
InChI
InChI=1S/C21H42O2/c1-5-14-21(22)23-18-12-10-8-6-7-9-11-16-20(4)17-13-15-19(2)3/h19-20H,5-18H2,1-4H3
InChIKey
ASRYBUDTPZEKTO-UHFFFAOYSA-N
Compound name
10,14-dimethylpentadecyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.31848 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 193.9
[M+Na]+ 349.30770 194.7
[M-H]- 325.31120 191.7
[M+NH4]+ 344.35230 208.2
[M+K]+ 365.28164 192.2
[M+H-H2O]+ 309.31574 186.8
[M+HCOO]- 371.31668 210.4
[M+CH3COO]- 385.33233 216.9
[M+Na-2H]- 347.29315 189.1
[M]+ 326.31793 201.1
[M]- 326.31903 201.1
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