CID 5282603

Isobehenic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

830
Patents

340.33414 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.34142 198.0
[M+Na]+ 363.32336 197.9
[M-H]- 339.32686 193.9
[M+NH4]+ 358.36796 210.8
[M+K]+ 379.29730 193.8
[M+H-H2O]+ 323.33140 190.7
[M+HCOO]- 385.33234 213.6
[M+CH3COO]- 399.34799 217.1
[M+Na-2H]- 361.30881 193.4
[M]+ 340.33359 204.3
[M]- 340.33469 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