CID 5312320

3-methyl-heneicosanoic acid

Structural Information

Molecular Formula
C22H44O2
SMILES
CCCCCCCCCCCCCCCCCCC(C)CC(=O)O
InChI
InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKey
XWZDKRSAHZJFFY-UHFFFAOYSA-N
Compound name
3-methylhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.33414 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.341416 198.0
[M+Na]+ 363.323358 197.9
[M-H]- 339.326864 193.9
[M+NH4]+ 358.367963 210.8
[M+K]+ 379.297298 193.8
[M+H-H2O]+ 323.331400 190.7
[M+HCOO]- 385.332341 213.6
[M+CH3COO]- 399.347991 217.1
[M+Na-2H]- 361.308806 193.4
[M]+ 340.33359142 204.3
[M]- 340.33468858 204.3
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