CID 25052630

Zamicastat

Structural Information

Molecular Formula
C21H21F2N3OS
SMILES
C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCNCC4=CC=CC=C4
InChI
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
InChIKey
ZSSLCFLHEFXANG-GOSISDBHSA-N
Compound name
4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

167
Patents

401.13733 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14461 193.4
[M+Na]+ 424.12655 205.5
[M+NH4]+ 419.17115 199.8
[M+K]+ 440.10049 197.1
[M-H]- 400.13005 197.5
[M+Na-2H]- 422.11200 198.5
[M]+ 401.13678 196.6
[M]- 401.13788 196.6
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