PubChemLite - Schembl6363626 (C29H29ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC4=CC=CC=C4N3C)O)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H29ClN4O3S/c1-32(17-26(35)25-12-19-6-4-5-7-24(19)34(25)3)15-21-13-22-27(36)23(16-33(2)29(22)38-21)28(37)31-14-18-8-10-20(30)11-9-18/h4-13,16,26,35H,14-15,17H2,1-3H3,(H,31,37)

InChIKey

BERHYMXHTZIOHI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1-methylindol-2-yl)ethyl]-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]+	549.17218	233.1
[M+Na]+	571.15412	242.4
[M-H]-	547.15762	244.0
[M+NH4]+	566.19872	242.2
[M+K]+	587.12806	235.6
[M+H-H2O]+	531.16216	225.0
[M+HCOO]-	593.16310	245.2
[M+CH3COO]-	607.17875	241.1
[M+Na-2H]-	569.13957	229.7
[M]+	548.16435	245.2
[M]-	548.16545	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.17218

233.1

[M+Na]+

571.15412

242.4

[M-H]-

547.15762

244.0

[M+NH4]+

566.19872

242.2

[M+K]+

587.12806

235.6

[M+H-H2O]+

531.16216

225.0

[M+HCOO]-

593.16310

245.2

[M+CH3COO]-

607.17875

241.1

[M+Na-2H]-

569.13957

229.7

[M]+

548.16435

245.2

[M]-

548.16545

245.2

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

Schembl6363626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe