CID 3086644

Mipitroban

Structural Information

Molecular Formula
C19H19Cl2N3O2
SMILES
CC(C)(CC1=NC2=C(N1CC3=CC=C(C=C3)Cl)N=CC(=C2)Cl)CC(=O)O
InChI
InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
InChIKey
NJDYXRUUHUXUDU-UHFFFAOYSA-N
Compound name
4-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

113
Patents

391.08542 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09270 191.0
[M+Na]+ 414.07464 201.8
[M-H]- 390.07814 193.5
[M+NH4]+ 409.11924 202.2
[M+K]+ 430.04858 194.0
[M+H-H2O]+ 374.08268 182.3
[M+HCOO]- 436.08362 198.0
[M+CH3COO]- 450.09927 216.5
[M+Na-2H]- 412.06009 192.7
[M]+ 391.08487 198.1
[M]- 391.08597 198.1
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