PubChemLite - 216308-21-3 (C25H28N6O)

Structural Information

Molecular Formula

SMILES

CC(C)N=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=NC4=C(N3)C=C(C=C4)C(=NC(C)C)N)N

InChI

InChI=1S/C25H28N6O/c1-14(2)28-23(26)17-7-5-16(6-8-17)21-11-12-22(32-21)25-30-19-10-9-18(13-20(19)31-25)24(27)29-15(3)4/h5-15H,1-4H3,(H2,26,28)(H2,27,29)(H,30,31)

InChIKey

DQVBVVUZUSBLHW-UHFFFAOYSA-N

Compound name

N'-propan-2-yl-2-[5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]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]+	429.23973	207.9
[M+Na]+	451.22167	212.7
[M-H]-	427.22517	218.4
[M+NH4]+	446.26627	217.0
[M+K]+	467.19561	208.6
[M+H-H2O]+	411.22971	197.7
[M+HCOO]-	473.23065	229.9
[M+CH3COO]-	487.24630	216.3
[M+Na-2H]-	449.20712	205.5
[M]+	428.23190	208.3
[M]-	428.23300	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.23973

207.9

[M+Na]+

451.22167

212.7

[M-H]-

427.22517

218.4

[M+NH4]+

446.26627

217.0

[M+K]+

467.19561

208.6

[M+H-H2O]+

411.22971

197.7

[M+HCOO]-

473.23065

229.9

[M+CH3COO]-

487.24630

216.3

[M+Na-2H]-

449.20712

205.5

[M]+

428.23190

208.3

[M]-

428.23300

208.3

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

216308-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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