PubChemLite - Zk-806711 (C27H30N6O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C=C(C=C2)OC5CCN(CC5)C(=N)C

InChI

InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)

InChIKey

JABMRQOJSAZJAD-UHFFFAOYSA-N

Compound name

7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-2-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]+	455.25538	210.9
[M+Na]+	477.23732	215.9
[M-H]-	453.24082	217.9
[M+NH4]+	472.28192	217.7
[M+K]+	493.21126	208.0
[M+H-H2O]+	437.24536	199.0
[M+HCOO]-	499.24630	226.2
[M+CH3COO]-	513.26195	217.2
[M+Na-2H]-	475.22277	210.7
[M]+	454.24755	207.2
[M]-	454.24865	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.25538

210.9

[M+Na]+

477.23732

215.9

[M-H]-

453.24082

217.9

[M+NH4]+

472.28192

217.7

[M+K]+

493.21126

208.0

[M+H-H2O]+

437.24536

199.0

[M+HCOO]-

499.24630

226.2

[M+CH3COO]-

513.26195

217.2

[M+Na-2H]-

475.22277

210.7

[M]+

454.24755

207.2

[M]-

454.24865

207.2

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

Zk-806711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe