PubChemLite - Schembl549168 (C26H28N8O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N8O/c1-13(2)29-23(27)15-5-7-17-19(11-15)33-25(31-17)21-9-10-22(35-21)26-32-18-8-6-16(12-20(18)34-26)24(28)30-14(3)4/h5-14H,1-4H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)

InChIKey

QBTZTHREQLHETG-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[5-[6-(N'-propan-2-ylcarbamimidoyl)-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]+	469.24590	211.2
[M+Na]+	491.22784	217.5
[M-H]-	467.23134	220.9
[M+NH4]+	486.27244	218.5
[M+K]+	507.20178	212.8
[M+H-H2O]+	451.23588	201.9
[M+HCOO]-	513.23682	230.9
[M+CH3COO]-	527.25247	219.0
[M+Na-2H]-	489.21329	208.9
[M]+	468.23807	213.3
[M]-	468.23917	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.24590

211.2

[M+Na]+

491.22784

217.5

[M-H]-

467.23134

220.9

[M+NH4]+

486.27244

218.5

[M+K]+

507.20178

212.8

[M+H-H2O]+

451.23588

201.9

[M+HCOO]-

513.23682

230.9

[M+CH3COO]-

527.25247

219.0

[M+Na-2H]-

489.21329

208.9

[M]+

468.23807

213.3

[M]-

468.23917

213.3

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

Schembl549168

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe