PubChemLite - Schembl6363796 (C26H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=C1)C(CN(C)CC2=CC3=C(S2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C)O)C

InChI

InChI=1S/C26H28ClN3O4S/c1-15-9-23(34-16(15)2)22(31)14-29(3)12-19-10-20-24(32)21(13-30(4)26(20)35-19)25(33)28-11-17-5-7-18(27)8-6-17/h5-10,13,22,31H,11-12,14H2,1-4H3,(H,28,33)

InChIKey

GTSOUUGCUZWZGG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-(4,5-dimethylfuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-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]+	514.15618	227.2
[M+Na]+	536.13812	235.9
[M-H]-	512.14162	239.2
[M+NH4]+	531.18272	237.0
[M+K]+	552.11206	231.3
[M+H-H2O]+	496.14616	220.4
[M+HCOO]-	558.14710	239.9
[M+CH3COO]-	572.16275	247.6
[M+Na-2H]-	534.12357	221.8
[M]+	513.14835	239.5
[M]-	513.14945	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.15618

227.2

[M+Na]+

536.13812

235.9

[M-H]-

512.14162

239.2

[M+NH4]+

531.18272

237.0

[M+K]+

552.11206

231.3

[M+H-H2O]+

496.14616

220.4

[M+HCOO]-

558.14710

239.9

[M+CH3COO]-

572.16275

247.6

[M+Na-2H]-

534.12357

221.8

[M]+

513.14835

239.5

[M]-

513.14945

239.5

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

Schembl6363796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe