PubChemLite - Nsc164674 (C22H28N2O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CCC(=O)NC2=C(C(=C(S2)C)C)C(=O)OCC

InChI

InChI=1S/C22H28N2O6S2/c1-7-29-21(27)17-11(3)13(5)31-19(17)23-15(25)9-10-16(26)24-20-18(22(28)30-8-2)12(4)14(6)32-20/h7-10H2,1-6H3,(H,23,25)(H,24,26)

InChIKey

DXZFOVQCGGBZJM-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

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]+	481.14618	216.4
[M+Na]+	503.12812	221.8
[M-H]-	479.13162	223.5
[M+NH4]+	498.17272	228.2
[M+K]+	519.10206	218.1
[M+H-H2O]+	463.13616	209.9
[M+HCOO]-	525.13710	229.4
[M+CH3COO]-	539.15275	240.0
[M+Na-2H]-	501.11357	208.0
[M]+	480.13835	228.1
[M]-	480.13945	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.14618

216.4

[M+Na]+

503.12812

221.8

[M-H]-

479.13162

223.5

[M+NH4]+

498.17272

228.2

[M+K]+

519.10206

218.1

[M+H-H2O]+

463.13616

209.9

[M+HCOO]-

525.13710

229.4

[M+CH3COO]-

539.15275

240.0

[M+Na-2H]-

501.11357

208.0

[M]+

480.13835

228.1

[M]-

480.13945

228.1

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

Nsc164674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe