CID 497493

Chembl114999

Structural Information

Molecular Formula
C17H24ClNO3
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=O)C2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C17H24ClNO3/c1-16(2)7-12(20)8-17(3,9-16)10-19-15(22)13-6-11(18)4-5-14(13)21/h4-6,12,20-21H,7-10H2,1-3H3,(H,19,22)/t12-,17-/m0/s1
InChIKey
MABXOADFGGRCQX-SJCJKPOMSA-N
Compound name
5-chloro-2-hydroxy-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.14447 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15175 173.1
[M+Na]+ 348.13369 180.1
[M-H]- 324.13719 177.2
[M+NH4]+ 343.17829 190.9
[M+K]+ 364.10763 175.1
[M+H-H2O]+ 308.14173 168.9
[M+HCOO]- 370.14267 185.7
[M+CH3COO]- 384.15832 205.5
[M+Na-2H]- 346.11914 174.6
[M]+ 325.14392 172.2
[M]- 325.14502 172.2
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

No patent data available for this compound.