PubChemLite - Snc 80 (C28H39N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1

InChIKey

KQWVAUSXZDRQPZ-UMTXDNHDSA-N

Compound name

4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-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]+	450.31151	216.0
[M+Na]+	472.29345	227.9
[M+NH4]+	467.33805	221.4
[M+K]+	488.26739	220.1
[M-H]-	448.29695	221.2
[M+Na-2H]-	470.27890	221.7
[M]+	449.30368	219.0
[M]-	449.30478	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.31151

216.0

[M+Na]+

472.29345

227.9

[M+NH4]+

467.33805

221.4

[M+K]+

488.26739

220.1

[M-H]-

448.29695

221.2

[M+Na-2H]-

470.27890

221.7

[M]+

449.30368

219.0

[M]-

449.30478

219.0

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

Snc 80

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe