PubChemLite - Chembl2203615 (C29H36N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CC[C@@H](C5=CC=CC=C5)NC(=O)C6CCC6

InChI

InChI=1S/C29H36N4O/c1-20-30-27-12-5-6-13-28(27)33(20)25-18-23-14-15-24(19-25)32(23)17-16-26(21-8-3-2-4-9-21)31-29(34)22-10-7-11-22/h2-6,8-9,12-13,22-26H,7,10-11,14-19H2,1H3,(H,31,34)/t23-,24+,25?,26-/m0/s1

InChIKey

XZCJCPMLMYYDQU-HLMSNRGBSA-N

Compound name

N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide

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]+	457.29618	210.6
[M+Na]+	479.27812	211.4
[M-H]-	455.28162	218.0
[M+NH4]+	474.32272	213.7
[M+K]+	495.25206	207.8
[M+H-H2O]+	439.28616	193.9
[M+HCOO]-	501.28710	221.1
[M+CH3COO]-	515.30275	215.7
[M+Na-2H]-	477.26357	205.6
[M]+	456.28835	216.0
[M]-	456.28945	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.29618

210.6

[M+Na]+

479.27812

211.4

[M-H]-

455.28162

218.0

[M+NH4]+

474.32272

213.7

[M+K]+

495.25206

207.8

[M+H-H2O]+

439.28616

193.9

[M+HCOO]-

501.28710

221.1

[M+CH3COO]-

515.30275

215.7

[M+Na-2H]-

477.26357

205.6

[M]+

456.28835

216.0

[M]-

456.28945

216.0

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

Chembl2203615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe