PubChemLite - Chembl2203620 (C29H36N4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H36N4OS/c1-20-30-27-12-5-6-13-28(27)33(20)23-16-24-18-35-19-25(17-23)32(24)15-14-26(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

FMZALRQZQUKSDO-VGPBXHGJSA-N

Compound name

N-[(1S)-3-[(1S,5R)-7-(2-methylbenzimidazol-1-yl)-3-thia-9-azabicyclo[3.3.1]nonan-9-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]+	489.26828	212.2
[M+Na]+	511.25022	212.4
[M-H]-	487.25372	217.9
[M+NH4]+	506.29482	212.6
[M+K]+	527.22416	208.9
[M+H-H2O]+	471.25826	194.8
[M+HCOO]-	533.25920	216.0
[M+CH3COO]-	547.27485	216.0
[M+Na-2H]-	509.23567	208.5
[M]+	488.26045	217.9
[M]-	488.26155	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.26828

212.2

[M+Na]+

511.25022

212.4

[M-H]-

487.25372

217.9

[M+NH4]+

506.29482

212.6

[M+K]+

527.22416

208.9

[M+H-H2O]+

471.25826

194.8

[M+HCOO]-

533.25920

216.0

[M+CH3COO]-

547.27485

216.0

[M+Na-2H]-

509.23567

208.5

[M]+

488.26045

217.9

[M]-

488.26155

217.9

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

Chembl2203620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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