CID 153948

Ranirestat

Structural Information

Molecular Formula
C17H11BrFN3O4
SMILES
C1C(=O)NC(=O)[C@@]12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F
InChI
InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
InChIKey
QCVNMNYRNIMDKV-QGZVFWFLSA-N
Compound name
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

38
References

1769
Patents

418.9917 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.99898 186.6
[M+Na]+ 441.98092 200.5
[M-H]- 417.98442 193.9
[M+NH4]+ 437.02552 203.3
[M+K]+ 457.95486 187.5
[M+H-H2O]+ 401.98896 185.3
[M+HCOO]- 463.98990 200.0
[M+CH3COO]- 478.00555 198.5
[M+Na-2H]- 439.96637 186.0
[M]+ 418.99115 203.3
[M]- 418.99225 203.3
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