CID 60876

Azalanstat

Structural Information

Molecular Formula
C22H24ClN3O2S
SMILES
C1[C@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N
InChI
InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1
InChIKey
VYNIUBZKEWJOJP-UNMCSNQZSA-N
Compound name
4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

146
Patents

429.12778 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.13506 199.1
[M+Na]+ 452.11700 212.9
[M+NH4]+ 447.16160 208.3
[M+K]+ 468.09094 204.4
[M-H]- 428.12050 208.6
[M+Na-2H]- 450.10245 208.1
[M]+ 429.12723 204.8
[M]- 429.12833 204.8
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