PubChemLite - Schembl9040720 (C27H32N8)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N=C(C2=CC3=C(C=C2)N=C(N3)CC4=NC5=C(N4)C=C(C=C5)C(=NC6CCCC6)N)N

InChI

InChI=1S/C27H32N8/c28-26(30-18-5-1-2-6-18)16-9-11-20-22(13-16)34-24(32-20)15-25-33-21-12-10-17(14-23(21)35-25)27(29)31-19-7-3-4-8-19/h9-14,18-19H,1-8,15H2,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)

InChIKey

PYYHTOYLFSCTNV-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-2-[[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-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]+	469.28228	196.6
[M+Na]+	491.26422	199.4
[M-H]-	467.26772	207.6
[M+NH4]+	486.30882	206.3
[M+K]+	507.23816	193.3
[M+H-H2O]+	451.27226	186.7
[M+HCOO]-	513.27320	215.7
[M+CH3COO]-	527.28885	203.8
[M+Na-2H]-	489.24967	192.7
[M]+	468.27445	191.7
[M]-	468.27555	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28228

196.6

[M+Na]+

491.26422

199.4

[M-H]-

467.26772

207.6

[M+NH4]+

486.30882

206.3

[M+K]+

507.23816

193.3

[M+H-H2O]+

451.27226

186.7

[M+HCOO]-

513.27320

215.7

[M+CH3COO]-

527.28885

203.8

[M+Na-2H]-

489.24967

192.7

[M]+

468.27445

191.7

[M]-

468.27555

191.7

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

Schembl9040720

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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