CID 9543663

2-methyl-hexadecanedioic acid

Structural Information

Molecular Formula
C17H32O4
SMILES
CC(CCCCCCCCCCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C17H32O4/c1-15(17(20)21)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)(H,20,21)
InChIKey
LCEXLICTPWSGLL-UHFFFAOYSA-N
Compound name
2-methylhexadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

300.23007 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 180.1
[M+Na]+ 323.21929 181.7
[M-H]- 299.22279 175.6
[M+NH4]+ 318.26389 193.6
[M+K]+ 339.19323 179.0
[M+H-H2O]+ 283.22733 173.8
[M+HCOO]- 345.22827 195.6
[M+CH3COO]- 359.24392 203.6
[M+Na-2H]- 321.20474 176.6
[M]+ 300.22952 184.2
[M]- 300.23062 184.2
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