PubChemLite - [2-acetoxy-4-[(e)-3-[[5-[2-(2,3-dimethylphenyl)ethylsulfamoyl]-1-naphthyl]amino]-3-oxo-prop-1-enyl]phenyl] acetate (C33H32N2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)CCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C33H32N2O7S/c1-21-8-5-9-26(22(21)2)18-19-34-43(39,40)32-13-7-10-27-28(32)11-6-12-29(27)35-33(38)17-15-25-14-16-30(41-23(3)36)31(20-25)42-24(4)37/h5-17,20,34H,18-19H2,1-4H3,(H,35,38)/b17-15+

InChIKey

DCLIYKJAKQFFFT-BMRADRMJSA-N

Compound name

[2-acetyloxy-4-[(E)-3-[[5-[2-(2,3-dimethylphenyl)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]+	601.20028	244.6
[M+Na]+	623.18222	247.3
[M-H]-	599.18572	253.6
[M+NH4]+	618.22682	246.8
[M+K]+	639.15616	243.2
[M+H-H2O]+	583.19026	233.1
[M+HCOO]-	645.19120	257.4
[M+CH3COO]-	659.20685	264.0
[M+Na-2H]-	621.16767	243.6
[M]+	600.19245	251.8
[M]-	600.19355	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.20028

244.6

[M+Na]+

623.18222

247.3

[M-H]-

599.18572

253.6

[M+NH4]+

618.22682

246.8

[M+K]+

639.15616

243.2

[M+H-H2O]+

583.19026

233.1

[M+HCOO]-

645.19120

257.4

[M+CH3COO]-

659.20685

264.0

[M+Na-2H]-

621.16767

243.6

[M]+

600.19245

251.8

[M]-

600.19355

251.8

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-(2,3-dimethylphenyl)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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