PubChemLite - Schembl3990870 (C25H33N7)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)C(=N)N)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C25H33N7/c1-30(22-12-4-8-19-9-5-13-28-24(19)22)17-23-29-20-10-2-3-11-21(20)32(23)16-18-7-6-14-31(15-18)25(26)27/h2-3,5,9-11,13,18,22H,4,6-8,12,14-17H2,1H3,(H3,26,27)/t18-,22-/m0/s1

InChIKey

MSEIVERZUJBQCE-AVRDEDQJSA-N

Compound name

(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboximidamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	432.28703	202.6
[M+Na]+	454.26897	205.1
[M-H]-	430.27247	208.2
[M+NH4]+	449.31357	209.2
[M+K]+	470.24291	198.0
[M+H-H2O]+	414.27701	189.3
[M+HCOO]-	476.27795	215.7
[M+CH3COO]-	490.29360	208.2
[M+Na-2H]-	452.25442	203.3
[M]+	431.27920	196.1
[M]-	431.28030	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.28703

202.6

[M+Na]+

454.26897

205.1

[M-H]-

430.27247

208.2

[M+NH4]+

449.31357

209.2

[M+K]+

470.24291

198.0

[M+H-H2O]+

414.27701

189.3

[M+HCOO]-

476.27795

215.7

[M+CH3COO]-

490.29360

208.2

[M+Na-2H]-

452.25442

203.3

[M]+

431.27920

196.1

[M]-

431.28030

196.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl3990870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe