CID 22252003

12,16-dimethylheptadecanoic acid

Structural Information

Molecular Formula
C19H38O2
SMILES
CC(C)CCCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H38O2/c1-17(2)13-12-15-18(3)14-10-8-6-4-5-7-9-11-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)
InChIKey
WWTFVKQWMIPRIU-UHFFFAOYSA-N
Compound name
12,16-dimethylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

298.28717 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.29445 185.0
[M+Na]+ 321.27639 186.1
[M-H]- 297.27989 181.7
[M+NH4]+ 316.32099 199.6
[M+K]+ 337.25033 183.2
[M+H-H2O]+ 281.28443 178.5
[M+HCOO]- 343.28537 200.7
[M+CH3COO]- 357.30102 209.1
[M+Na-2H]- 319.26184 180.8
[M]+ 298.28662 189.6
[M]- 298.28772 189.6
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