PubChemLite - Chembl125677 (C30H32N8O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N=C(C2=CC3=C(C=C2)N=C(N3)C4=CC=C(O4)C5=NC6=C(N5)C=C(C=C6)C(=NC7CCCC7)N)N

InChI

InChI=1S/C30H32N8O/c31-27(33-19-5-1-2-6-19)17-9-11-21-23(15-17)37-29(35-21)25-13-14-26(39-25)30-36-22-12-10-18(16-24(22)38-30)28(32)34-20-7-3-4-8-20/h9-16,19-20H,1-8H2,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38)

InChIKey

SEKATPONOCLPPU-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-2-[5-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]-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]+	521.27718	201.2
[M+Na]+	543.25912	204.0
[M-H]-	519.26262	217.2
[M+NH4]+	538.30372	209.2
[M+K]+	559.23306	200.2
[M+H-H2O]+	503.26716	193.4
[M+HCOO]-	565.26810	220.6
[M+CH3COO]-	579.28375	208.8
[M+Na-2H]-	541.24457	194.7
[M]+	520.26935	198.8
[M]-	520.27045	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27718

201.2

[M+Na]+

543.25912

204.0

[M-H]-

519.26262

217.2

[M+NH4]+

538.30372

209.2

[M+K]+

559.23306

200.2

[M+H-H2O]+

503.26716

193.4

[M+HCOO]-

565.26810

220.6

[M+CH3COO]-

579.28375

208.8

[M+Na-2H]-

541.24457

194.7

[M]+

520.26935

198.8

[M]-

520.27045

198.8

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

Chembl125677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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