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	216.6
[M+Na]+	472.29345	218.8
[M-H]-	448.29695	223.2
[M+NH4]+	467.33805	222.7
[M+K]+	488.26739	213.9
[M+H-H2O]+	432.30149	204.3
[M+HCOO]-	494.30243	230.6
[M+CH3COO]-	508.31808	243.5
[M+Na-2H]-	470.27890	210.8
[M]+	449.30368	217.1
[M]-	449.30478	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.31151

216.6

[M+Na]+

472.29345

218.8

[M-H]-

448.29695

223.2

[M+NH4]+

467.33805

222.7

[M+K]+

488.26739

213.9

[M+H-H2O]+

432.30149

204.3

[M+HCOO]-

494.30243

230.6

[M+CH3COO]-

508.31808

243.5

[M+Na-2H]-

470.27890

210.8

[M]+

449.30368

217.1

[M]-

449.30478

217.1

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