PubChemLite - Chembl565544 (C27H36N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC3=C2N=C(N3)CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H36N6O2/c1-27(2,3)35-26(34)33-16-14-32(15-17-33)22-12-6-10-20-25(22)30-23(29-20)18-31(4)21-11-5-8-19-9-7-13-28-24(19)21/h6-7,9-10,12-13,21H,5,8,11,14-18H2,1-4H3,(H,29,30)

InChIKey

KRQWAUZUMZKUFF-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate

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]+	477.29726	219.7
[M+Na]+	499.27920	222.3
[M-H]-	475.28270	223.2
[M+NH4]+	494.32380	223.1
[M+K]+	515.25314	216.0
[M+H-H2O]+	459.28724	206.4
[M+HCOO]-	521.28818	226.1
[M+CH3COO]-	535.30383	223.7
[M+Na-2H]-	497.26465	219.1
[M]+	476.28943	216.3
[M]-	476.29053	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.29726

219.7

[M+Na]+

499.27920

222.3

[M-H]-

475.28270

223.2

[M+NH4]+

494.32380

223.1

[M+K]+

515.25314

216.0

[M+H-H2O]+

459.28724

206.4

[M+HCOO]-

521.28818

226.1

[M+CH3COO]-

535.30383

223.7

[M+Na-2H]-

497.26465

219.1

[M]+

476.28943

216.3

[M]-

476.29053

216.3

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

Chembl565544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe