CID 459871

Schembl13327452

Structural Information

Molecular Formula
C29H25N5O4
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC4=C(C=C3)OCO4)NC(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H25N5O4/c1-2-36-29(35)32-24-16-21-26(34-27(30-21)20-13-14-22-23(15-20)38-17-37-22)28(31-24)33-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,25H,2,17H2,1H3,(H,30,34)(H2,31,32,33,35)
InChIKey
VSWXIHWOWOUUQT-UHFFFAOYSA-N
Compound name
ethyl N-[4-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

507.19064 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.19792 213.7
[M+Na]+ 530.17986 218.6
[M-H]- 506.18336 225.2
[M+NH4]+ 525.22446 216.4
[M+K]+ 546.15380 214.6
[M+H-H2O]+ 490.18790 202.5
[M+HCOO]- 552.18884 229.6
[M+CH3COO]- 566.20449 220.7
[M+Na-2H]- 528.16531 215.5
[M]+ 507.19009 216.4
[M]- 507.19119 216.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.