PubChemLite - Chembl421342 (C33H42N4O6S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CC[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C33H42N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h4-17,29-30H,3,18-26H2,1-2H3/t29-/m1/s1

InChIKey

MHXBCXIPENANJY-GDLZYMKVSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate

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]+	623.28981	244.9
[M+Na]+	645.27175	239.0
[M-H]-	621.27525	254.6
[M+NH4]+	640.31635	242.5
[M+K]+	661.24569	232.4
[M+H-H2O]+	605.27979	235.4
[M+HCOO]-	667.28073	255.7
[M+CH3COO]-	681.29638	262.5
[M+Na-2H]-	643.25720	245.7
[M]+	622.28198	244.1
[M]-	622.28308	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.28981

244.9

[M+Na]+

645.27175

239.0

[M-H]-

621.27525

254.6

[M+NH4]+

640.31635

242.5

[M+K]+

661.24569

232.4

[M+H-H2O]+

605.27979

235.4

[M+HCOO]-

667.28073

255.7

[M+CH3COO]-

681.29638

262.5

[M+Na-2H]-

643.25720

245.7

[M]+

622.28198

244.1

[M]-

622.28308

244.1

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

Chembl421342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe