PubChemLite - Chembl331754 (C35H43N3O6S)

Structural Information

Molecular Formula

SMILES

CCC(CC(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/c1-3-22-37(35(39)44-27-28-15-17-32(18-16-28)38(40)41)31-20-24-36(25-21-31)23-19-30(29-11-7-5-8-12-29)26-33(4-2)45(42,43)34-13-9-6-10-14-34/h3,5-18,30-31,33H,1,4,19-27H2,2H3

InChIKey

VADVJYSBKIRQSJ-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3-phenylheptyl]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	250.7
[M+Na]+	656.27645	244.7
[M-H]-	632.27995	258.8
[M+NH4]+	651.32105	247.5
[M+K]+	672.25039	236.3
[M+H-H2O]+	616.28449	241.5
[M+HCOO]-	678.28543	258.7
[M+CH3COO]-	692.30108	260.2
[M+Na-2H]-	654.26190	249.1
[M]+	633.28668	248.8
[M]-	633.28778	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.29451

250.7

[M+Na]+

656.27645

244.7

[M-H]-

632.27995

258.8

[M+NH4]+

651.32105

247.5

[M+K]+

672.25039

236.3

[M+H-H2O]+

616.28449

241.5

[M+HCOO]-

678.28543

258.7

[M+CH3COO]-

692.30108

260.2

[M+Na-2H]-

654.26190

249.1

[M]+

633.28668

248.8

[M]-

633.28778

248.8

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

Chembl331754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe