PubChemLite - Chembl2203618 (C27H32N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3[C@H]4[C@@H]3CN(C4)CC[C@@H](C5=CC=CC=C5)NC(=O)C6CCC6

InChI

InChI=1S/C27H32N4O/c1-18-28-24-12-5-6-13-25(24)31(18)26-21-16-30(17-22(21)26)15-14-23(19-8-3-2-4-9-19)29-27(32)20-10-7-11-20/h2-6,8-9,12-13,20-23,26H,7,10-11,14-17H2,1H3,(H,29,32)/t21-,22+,23-,26?/m0/s1

InChIKey

ABQNQYIWXKWYGD-CAQDGQBVSA-N

Compound name

N-[(1S)-3-[(1S,5R)-6-(2-methylbenzimidazol-1-yl)-3-azabicyclo[3.1.0]hexan-3-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]+	429.26488	202.6
[M+Na]+	451.24682	207.8
[M-H]-	427.25032	212.2
[M+NH4]+	446.29142	202.8
[M+K]+	467.22076	203.0
[M+H-H2O]+	411.25486	188.2
[M+HCOO]-	473.25580	217.5
[M+CH3COO]-	487.27145	209.4
[M+Na-2H]-	449.23227	198.9
[M]+	428.25705	212.7
[M]-	428.25815	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.26488

202.6

[M+Na]+

451.24682

207.8

[M-H]-

427.25032

212.2

[M+NH4]+

446.29142

202.8

[M+K]+

467.22076

203.0

[M+H-H2O]+

411.25486

188.2

[M+HCOO]-

473.25580

217.5

[M+CH3COO]-

487.27145

209.4

[M+Na-2H]-

449.23227

198.9

[M]+

428.25705

212.7

[M]-

428.25815

212.7

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

Chembl2203618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe