PubChemLite - Chembl2203612 (C29H36N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H36N4O2/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

PIYDNEWDZZFKKO-VGPBXHGJSA-N

Compound name

N-[(1S)-3-[(1S,5R)-7-(2-methylbenzimidazol-1-yl)-3-oxa-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]+	473.29108	212.8
[M+Na]+	495.27302	212.8
[M-H]-	471.27652	219.5
[M+NH4]+	490.31762	211.7
[M+K]+	511.24696	210.9
[M+H-H2O]+	455.28106	194.4
[M+HCOO]-	517.28200	220.0
[M+CH3COO]-	531.29765	216.9
[M+Na-2H]-	493.25847	210.1
[M]+	472.28325	217.5
[M]-	472.28435	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.29108

212.8

[M+Na]+

495.27302

212.8

[M-H]-

471.27652

219.5

[M+NH4]+

490.31762

211.7

[M+K]+

511.24696

210.9

[M+H-H2O]+

455.28106

194.4

[M+HCOO]-

517.28200

220.0

[M+CH3COO]-

531.29765

216.9

[M+Na-2H]-

493.25847

210.1

[M]+

472.28325

217.5

[M]-

472.28435

217.5

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

Chembl2203612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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