PubChemLite - Snc162 (C27H37N3O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)N3C[C@H](N(C[C@@H]3C)CC=C)C

InChI

InChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-12-10-9-11-13-23)24-14-16-25(17-15-24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1

InChIKey

WGIDFDFAOQVAHY-UFPGJGBJSA-N

Compound name

4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide

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]+	420.30095	209.2
[M+Na]+	442.28289	211.1
[M-H]-	418.28639	215.6
[M+NH4]+	437.32749	216.3
[M+K]+	458.25683	205.6
[M+H-H2O]+	402.29093	197.0
[M+HCOO]-	464.29187	223.4
[M+CH3COO]-	478.30752	237.3
[M+Na-2H]-	440.26834	204.5
[M]+	419.29312	207.5
[M]-	419.29422	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.30095

209.2

[M+Na]+

442.28289

211.1

[M-H]-

418.28639

215.6

[M+NH4]+

437.32749

216.3

[M+K]+

458.25683

205.6

[M+H-H2O]+

402.29093

197.0

[M+HCOO]-

464.29187

223.4

[M+CH3COO]-

478.30752

237.3

[M+Na-2H]-

440.26834

204.5

[M]+

419.29312

207.5

[M]-

419.29422

207.5

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

Snc162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe