PubChemLite - Snc 162 (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	208.9
[M+Na]+	442.28289	221.1
[M+NH4]+	437.32749	215.0
[M+K]+	458.25683	212.8
[M-H]-	418.28639	214.5
[M+Na-2H]-	440.26834	215.5
[M]+	419.29312	212.1
[M]-	419.29422	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.30095

208.9

[M+Na]+

442.28289

221.1

[M+NH4]+

437.32749

215.0

[M+K]+

458.25683

212.8

[M-H]-

418.28639

214.5

[M+Na-2H]-

440.26834

215.5

[M]+

419.29312

212.1

[M]-

419.29422

212.1

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

Snc 162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe