PubChemLite - 2-[[6-[(3-carboxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-6-oxo-hexanoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid (C24H28N2O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)CCCCC(=O)NC3=C(C4=C(S3)CCCC4)C(=O)O)C(=O)O

InChI

InChI=1S/C24H28N2O6S2/c27-17(25-21-19(23(29)30)13-7-1-3-9-15(13)33-21)11-5-6-12-18(28)26-22-20(24(31)32)14-8-2-4-10-16(14)34-22/h1-12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

InChIKey

ZWJYHHQTXDJUAX-UHFFFAOYSA-N

Compound name

2-[[6-[(3-carboxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

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]+	505.14618	212.7
[M+Na]+	527.12812	213.4
[M-H]-	503.13162	216.1
[M+NH4]+	522.17272	222.9
[M+K]+	543.10206	209.2
[M+H-H2O]+	487.13616	208.5
[M+HCOO]-	549.13710	216.8
[M+CH3COO]-	563.15275	238.1
[M+Na-2H]-	525.11357	209.0
[M]+	504.13835	214.7
[M]-	504.13945	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14618

212.7

[M+Na]+

527.12812

213.4

[M-H]-

503.13162

216.1

[M+NH4]+

522.17272

222.9

[M+K]+

543.10206

209.2

[M+H-H2O]+

487.13616

208.5

[M+HCOO]-

549.13710

216.8

[M+CH3COO]-

563.15275

238.1

[M+Na-2H]-

525.11357

209.0

[M]+

504.13835

214.7

[M]-

504.13945

214.7

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

2-[[6-[(3-carboxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-6-oxo-hexanoyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe