PubChemLite - Chembl93139 (C34H42N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H42N4O6S/c1-4-22-37(33(39)44-26-28-15-17-31(18-16-28)38(40)41)30-19-23-36(24-20-30)25-21-34(2,29-11-7-5-8-12-29)27-35(3)45(42,43)32-13-9-6-10-14-32/h4-18,30H,1,19-27H2,2-3H3/t34-/m1/s1

InChIKey

NNARXJVWUPPZIP-UUWRZZSWSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]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]+	635.28981	247.6
[M+Na]+	657.27175	242.2
[M-H]-	633.27525	257.4
[M+NH4]+	652.31635	244.9
[M+K]+	673.24569	235.0
[M+H-H2O]+	617.27979	238.4
[M+HCOO]-	679.28073	257.8
[M+CH3COO]-	693.29638	264.1
[M+Na-2H]-	655.25720	250.8
[M]+	634.28198	246.5
[M]-	634.28308	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.28981

247.6

[M+Na]+

657.27175

242.2

[M-H]-

633.27525

257.4

[M+NH4]+

652.31635

244.9

[M+K]+

673.24569

235.0

[M+H-H2O]+

617.27979

238.4

[M+HCOO]-

679.28073

257.8

[M+CH3COO]-

693.29638

264.1

[M+Na-2H]-

655.25720

250.8

[M]+

634.28198

246.5

[M]-

634.28308

246.5

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

Chembl93139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe