PubChemLite - [2-acetoxy-4-[(e)-3-[[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1-naphthyl]amino]-3-oxo-prop-1-enyl]phenyl] acetate (C31H27ClN2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)NCCC4=CC=C(C=C4)Cl)OC(=O)C

InChI

InChI=1S/C31H27ClN2O7S/c1-20(35)40-28-15-11-23(19-29(28)41-21(2)36)12-16-31(37)34-27-7-3-6-26-25(27)5-4-8-30(26)42(38,39)33-18-17-22-9-13-24(32)14-10-22/h3-16,19,33H,17-18H2,1-2H3,(H,34,37)/b16-12+

InChIKey

SEKNWPNFMVVPST-FOWTUZBSSA-N

Compound name

[2-acetyloxy-4-[(E)-3-[[5-[2-(4-chlorophenyl)ethylsulfamoyl]naphthalen-1-yl]amino]-3-oxoprop-1-enyl]phenyl] acetate

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]+	607.13002	240.6
[M+Na]+	629.11196	244.4
[M-H]-	605.11546	250.0
[M+NH4]+	624.15656	243.6
[M+K]+	645.08590	239.3
[M+H-H2O]+	589.12000	230.6
[M+HCOO]-	651.12094	250.2
[M+CH3COO]-	665.13659	260.1
[M+Na-2H]-	627.09741	241.1
[M]+	606.12219	249.8
[M]-	606.12329	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.13002

240.6

[M+Na]+

629.11196

244.4

[M-H]-

605.11546

250.0

[M+NH4]+

624.15656

243.6

[M+K]+

645.08590

239.3

[M+H-H2O]+

589.12000

230.6

[M+HCOO]-

651.12094

250.2

[M+CH3COO]-

665.13659

260.1

[M+Na-2H]-

627.09741

241.1

[M]+

606.12219

249.8

[M]-

606.12329

249.8

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

[2-acetoxy-4-[(e)-3-[[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1-naphthyl]amino]-3-oxo-prop-1-enyl]phenyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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