PubChemLite - 380155-33-9 (C23H27N3O7S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC=CO4)O

InChI

InChI=1S/C23H27N3O7S/c1-24(2)34(30,31)17-7-5-16(6-8-17)21(27)19-20(18-4-3-13-33-18)26(23(29)22(19)28)10-9-25-11-14-32-15-12-25/h3-8,13,20,27H,9-12,14-15H2,1-2H3

InChIKey

HUGKZQXSSFTTCT-UHFFFAOYSA-N

Compound name

4-[[2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

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]+	490.16426	213.2
[M+Na]+	512.14620	216.9
[M-H]-	488.14970	224.8
[M+NH4]+	507.19080	218.1
[M+K]+	528.12014	216.2
[M+H-H2O]+	472.15424	206.3
[M+HCOO]-	534.15518	222.5
[M+CH3COO]-	548.17083	236.4
[M+Na-2H]-	510.13165	208.2
[M]+	489.15643	215.6
[M]-	489.15753	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16426

213.2

[M+Na]+

512.14620

216.9

[M-H]-

488.14970

224.8

[M+NH4]+

507.19080

218.1

[M+K]+

528.12014

216.2

[M+H-H2O]+

472.15424

206.3

[M+HCOO]-

534.15518

222.5

[M+CH3COO]-

548.17083

236.4

[M+Na-2H]-

510.13165

208.2

[M]+

489.15643

215.6

[M]-

489.15753

215.6

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

380155-33-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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