Schembl4939505 (C26H32N8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32N8/c1-32(23-12-4-8-20-9-5-13-29-25(20)23)17-24-31-21-10-2-3-11-22(21)34(24)16-19-7-6-14-33(15-19)26(28)30-18-27/h2-3,5,9-11,13,19,23H,4,6-8,12,14-17H2,1H3,(H2,28,30)/t19-,23-/m0/s1

InChIKey

CPNLVENHHDENTG-CVDCTZTESA-N

Compound name

(3R)-N'-cyano-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]+	457.282276	207.6
[M+Na]+	479.264218	212.2
[M-H]-	455.267724	210.3
[M+NH4]+	474.308823	211.9
[M+K]+	495.238158	202.1
[M+H-H2O]+	439.272260	187.1
[M+HCOO]-	501.273201	217.7
[M+CH3COO]-	515.288851	211.1
[M+Na-2H]-	477.249666	207.1
[M]+	456.27445142	197.3
[M]-	456.27554858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.282276

207.6

[M+Na]+

479.264218

212.2

[M-H]-

455.267724

210.3

[M+NH4]+

474.308823

211.9

[M+K]+

495.238158

202.1

[M+H-H2O]+

439.272260

187.1

[M+HCOO]-

501.273201

217.7

[M+CH3COO]-

515.288851

211.1

[M+Na-2H]-

477.249666

207.1

[M]+

456.27445142

197.3

[M]-

456.27554858

197.3

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

Schembl4939505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe