PubChemLite - N-(tetrahydro-2-furanylmethyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (C24H30N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4CCCO4

InChI

InChI=1S/C24H30N2O6S/c1-29-17-11-14(12-18(30-2)21(17)31-3)22(27)26-24-20(16-8-4-5-9-19(16)33-24)23(28)25-13-15-7-6-10-32-15/h11-12,15H,4-10,13H2,1-3H3,(H,25,28)(H,26,27)

InChIKey

MDGSRRZINJQMRU-UHFFFAOYSA-N

Compound name

N-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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]+	475.18974	211.6
[M+Na]+	497.17168	214.0
[M-H]-	473.17518	222.1
[M+NH4]+	492.21628	222.3
[M+K]+	513.14562	212.7
[M+H-H2O]+	457.17972	205.1
[M+HCOO]-	519.18066	225.3
[M+CH3COO]-	533.19631	238.2
[M+Na-2H]-	495.15713	207.2
[M]+	474.18191	216.1
[M]-	474.18301	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.18974

211.6

[M+Na]+

497.17168

214.0

[M-H]-

473.17518

222.1

[M+NH4]+

492.21628

222.3

[M+K]+

513.14562

212.7

[M+H-H2O]+

457.17972

205.1

[M+HCOO]-

519.18066

225.3

[M+CH3COO]-

533.19631

238.2

[M+Na-2H]-

495.15713

207.2

[M]+

474.18191

216.1

[M]-

474.18301

216.1

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

N-(tetrahydro-2-furanylmethyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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