PubChemLite - 617694-86-7 (C24H23N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)/C(=C/2\C3=CC=CC=C3N(C2=O)CC(=O)NC4=C(C=C(C=C4)OC)OC)/SC1=S

InChI

InChI=1S/C24H23N3O5S2/c1-13(2)27-23(30)21(34-24(27)33)20-15-7-5-6-8-17(15)26(22(20)29)12-19(28)25-16-10-9-14(31-3)11-18(16)32-4/h5-11,13H,12H2,1-4H3,(H,25,28)/b21-20-

InChIKey

KLEFHKUBSBVQNT-MRCUWXFGSA-N

Compound name

N-(2,4-dimethoxyphenyl)-2-[(3Z)-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetamide

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]+	498.11518	217.7
[M+Na]+	520.09712	225.2
[M-H]-	496.10062	226.1
[M+NH4]+	515.14172	227.5
[M+K]+	536.07106	219.2
[M+H-H2O]+	480.10516	211.9
[M+HCOO]-	542.10610	225.2
[M+CH3COO]-	556.12175	240.8
[M+Na-2H]-	518.08257	210.0
[M]+	497.10735	223.8
[M]-	497.10845	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.11518

217.7

[M+Na]+

520.09712

225.2

[M-H]-

496.10062

226.1

[M+NH4]+

515.14172

227.5

[M+K]+

536.07106

219.2

[M+H-H2O]+

480.10516

211.9

[M+HCOO]-

542.10610

225.2

[M+CH3COO]-

556.12175

240.8

[M+Na-2H]-

518.08257

210.0

[M]+

497.10735

223.8

[M]-

497.10845

223.8

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

617694-86-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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