PubChemLite - Chembl138645 (C29H40N4O)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCC4)C5=CC=CC=N5

InChI

InChI=1S/C29H40N4O/c1-2-17-33(28-13-6-7-16-30-28)26-14-18-31(19-15-26)20-25-21-32(29(34)24-11-8-12-24)22-27(25)23-9-4-3-5-10-23/h3-7,9-10,13,16,24-27H,2,8,11-12,14-15,17-22H2,1H3/t25-,27+/m0/s1

InChIKey

OAXSOMBRDKAEHG-AHKZPQOWSA-N

Compound name

cyclobutyl-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

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]+	461.32750	212.4
[M+Na]+	483.30944	209.6
[M-H]-	459.31294	221.4
[M+NH4]+	478.35404	210.7
[M+K]+	499.28338	207.3
[M+H-H2O]+	443.31748	192.5
[M+HCOO]-	505.31842	222.6
[M+CH3COO]-	519.33407	216.2
[M+Na-2H]-	481.29489	205.5
[M]+	460.31967	213.4
[M]-	460.32077	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.32750

212.4

[M+Na]+

483.30944

209.6

[M-H]-

459.31294

221.4

[M+NH4]+

478.35404

210.7

[M+K]+

499.28338

207.3

[M+H-H2O]+

443.31748

192.5

[M+HCOO]-

505.31842

222.6

[M+CH3COO]-

519.33407

216.2

[M+Na-2H]-

481.29489

205.5

[M]+

460.31967

213.4

[M]-

460.32077

213.4

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

Chembl138645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe