PubChemLite - Chembl324284 (C35H43N3O6S)

Structural Information

Molecular Formula

SMILES

CC(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/C35H43N3O6S/c1-4-22-37(34(39)44-27-29-15-17-32(18-16-29)38(40)41)31-19-23-36(24-20-31)25-21-35(3,30-11-7-5-8-12-30)26-28(2)45(42,43)33-13-9-6-10-14-33/h4-18,28,31H,1,19-27H2,2-3H3

InChIKey

CZYNCIXDZFOXDH-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3-methyl-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]+	634.29451	249.7
[M+Na]+	656.27645	244.4
[M-H]-	632.27995	258.1
[M+NH4]+	651.32105	246.7
[M+K]+	672.25039	236.2
[M+H-H2O]+	616.28449	240.8
[M+HCOO]-	678.28543	257.2
[M+CH3COO]-	692.30108	259.8
[M+Na-2H]-	654.26190	250.9
[M]+	633.28668	247.9
[M]-	633.28778	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.29451

249.7

[M+Na]+

656.27645

244.4

[M-H]-

632.27995

258.1

[M+NH4]+

651.32105

246.7

[M+K]+

672.25039

236.2

[M+H-H2O]+

616.28449

240.8

[M+HCOO]-

678.28543

257.2

[M+CH3COO]-

692.30108

259.8

[M+Na-2H]-

654.26190

250.9

[M]+

633.28668

247.9

[M]-

633.28778

247.9

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

Chembl324284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe