PubChemLite - Chembl332458 (C31H43N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H43N3O6S/c1-5-18-33(31(35)40-23-26-11-13-30(14-12-26)34(36)37)29-16-20-32(21-17-29)19-15-28(27-9-7-6-8-10-27)22-25(4)41(38,39)24(2)3/h5-14,24-25,28-29H,1,15-23H2,2-4H3

InChIKey

WNEBUYXXZNYOIF-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-(3-phenyl-5-propan-2-ylsulfonylhexyl)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]+	586.29451	239.1
[M+Na]+	608.27645	234.1
[M-H]-	584.27995	244.9
[M+NH4]+	603.32105	238.8
[M+K]+	624.25039	227.0
[M+H-H2O]+	568.28449	232.0
[M+HCOO]-	630.28543	246.5
[M+CH3COO]-	644.30108	253.4
[M+Na-2H]-	606.26190	236.0
[M]+	585.28668	238.5
[M]-	585.28778	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.29451

239.1

[M+Na]+

608.27645

234.1

[M-H]-

584.27995

244.9

[M+NH4]+

603.32105

238.8

[M+K]+

624.25039

227.0

[M+H-H2O]+

568.28449

232.0

[M+HCOO]-

630.28543

246.5

[M+CH3COO]-

644.30108

253.4

[M+Na-2H]-

606.26190

236.0

[M]+

585.28668

238.5

[M]-

585.28778

238.5

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

Chembl332458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe