PubChemLite - Chembl120419 (C30H41N3O6S)

Structural Information

Molecular Formula

SMILES

CCS(=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/C30H41N3O6S/c1-4-18-32(30(34)39-23-25-11-13-29(14-12-25)33(35)36)28-16-20-31(21-17-28)19-15-27(26-9-7-6-8-10-26)22-24(3)40(37,38)5-2/h4,6-14,24,27-28H,1,5,15-23H2,2-3H3

InChIKey

JHWKNYKSZPWENW-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-(5-ethylsulfonyl-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]+	572.27888	236.6
[M+Na]+	594.26082	232.3
[M-H]-	570.26432	242.6
[M+NH4]+	589.30542	236.9
[M+K]+	610.23476	224.7
[M+H-H2O]+	554.26886	229.3
[M+HCOO]-	616.26980	245.3
[M+CH3COO]-	630.28545	250.0
[M+Na-2H]-	592.24627	234.6
[M]+	571.27105	236.2
[M]-	571.27215	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.27888

236.6

[M+Na]+

594.26082

232.3

[M-H]-

570.26432

242.6

[M+NH4]+

589.30542

236.9

[M+K]+

610.23476

224.7

[M+H-H2O]+

554.26886

229.3

[M+HCOO]-

616.26980

245.3

[M+CH3COO]-

630.28545

250.0

[M+Na-2H]-

592.24627

234.6

[M]+

571.27105

236.2

[M]-

571.27215

236.2

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

Chembl120419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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