PubChemLite - Chembl118544 (C36H45N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(CC(C)(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C36H45N3O6S/c1-5-23-38(34(40)45-27-29-16-18-32(19-17-29)39(41)42)31-20-24-37(25-21-31)26-22-36(4,30-12-8-6-9-13-30)28-35(2,3)46(43,44)33-14-10-7-11-15-33/h5-19,31H,1,20-28H2,2-4H3

InChIKey

AMVRDBMMKMRVFU-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	648.31018	252.6
[M+Na]+	670.29212	247.4
[M-H]-	646.29562	261.1
[M+NH4]+	665.33672	249.2
[M+K]+	686.26606	239.3
[M+H-H2O]+	630.30016	243.9
[M+HCOO]-	692.30110	259.3
[M+CH3COO]-	706.31675	262.2
[M+Na-2H]-	668.27757	256.4
[M]+	647.30235	251.1
[M]-	647.30345	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.31018

252.6

[M+Na]+

670.29212

247.4

[M-H]-

646.29562

261.1

[M+NH4]+

665.33672

249.2

[M+K]+

686.26606

239.3

[M+H-H2O]+

630.30016

243.9

[M+HCOO]-

692.30110

259.3

[M+CH3COO]-

706.31675

262.2

[M+Na-2H]-

668.27757

256.4

[M]+

647.30235

251.1

[M]-

647.30345

251.1

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

Chembl118544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe