PubChemLite - (imino{2-[2-(6-{imino[(methylethyl)amino]methyl}benzimidazol-2-yl)(1,3-oxazol-5-yl)]benzimidazol-6-yl}methyl)(methylethyl)amine (C25H27N9O)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CN=C(O3)C4=NC5=C(N4)C=C(C=C5)C(=NC(C)C)N)N

InChI

InChI=1S/C25H27N9O/c1-12(2)29-21(26)14-5-7-16-18(9-14)33-23(31-16)20-11-28-25(35-20)24-32-17-8-6-15(10-19(17)34-24)22(27)30-13(3)4/h5-13H,1-4H3,(H2,26,29)(H2,27,30)(H,31,33)(H,32,34)

InChIKey

LVSHRGFNHJCHCY-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1,3-oxazol-5-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]+	470.24114	209.7
[M+Na]+	492.22308	216.5
[M-H]-	468.22658	218.6
[M+NH4]+	487.26768	215.8
[M+K]+	508.19702	211.7
[M+H-H2O]+	452.23112	200.0
[M+HCOO]-	514.23206	228.5
[M+CH3COO]-	528.24771	217.3
[M+Na-2H]-	490.20853	208.0
[M]+	469.23331	212.1
[M]-	469.23441	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24114

209.7

[M+Na]+

492.22308

216.5

[M-H]-

468.22658

218.6

[M+NH4]+

487.26768

215.8

[M+K]+

508.19702

211.7

[M+H-H2O]+

452.23112

200.0

[M+HCOO]-

514.23206

228.5

[M+CH3COO]-

528.24771

217.3

[M+Na-2H]-

490.20853

208.0

[M]+

469.23331

212.1

[M]-

469.23441

212.1

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

(imino{2-[2-(6-{imino[(methylethyl)amino]methyl}benzimidazol-2-yl)(1,3-oxazol-5-yl)]benzimidazol-6-yl}methyl)(methylethyl)amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe