CID 9543664

3-methyl-hexadecanedioic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

300.23007 Da
Monoisotopic Mass

5.8
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

No literature data available for this compound.

Patent stripe

patents stripe