CID 11633167

N~3~-[5-(1h-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine

Structural Information

Molecular Formula
C26H23N5O
SMILES
C1=CC=NC(=C1)COC2=C(C=C(C=C2)C3=CC4=C(C=C3)C=CN4)CNC5=C(N=CC=C5)N
InChI
InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
InChIKey
KMBPJSHPAXOXBT-UHFFFAOYSA-N
Compound name
3-N-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

421.19025 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19753 198.4
[M+Na]+ 444.17947 205.6
[M-H]- 420.18297 206.9
[M+NH4]+ 439.22407 204.8
[M+K]+ 460.15341 196.1
[M+H-H2O]+ 404.18751 185.7
[M+HCOO]- 466.18845 218.8
[M+CH3COO]- 480.20410 206.4
[M+Na-2H]- 442.16492 203.6
[M]+ 421.18970 197.6
[M]- 421.19080 197.6
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