PubChemLite - Schembl6839747 (C26H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=CC=N3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H27ClN4O3S/c1-3-31-15-21(25(34)29-13-17-7-9-18(27)10-8-17)24(33)20-12-19(35-26(20)31)14-30(2)16-23(32)22-6-4-5-11-28-22/h4-12,15,23,32H,3,13-14,16H2,1-2H3,(H,29,34)

InChIKey

UADGJCOMPQDIPR-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-ethyl-2-[[(2-hydroxy-2-pyridin-2-ylethyl)-methylamino]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]+	511.15651	220.4
[M+Na]+	533.13845	227.6
[M-H]-	509.14195	229.0
[M+NH4]+	528.18305	227.7
[M+K]+	549.11239	220.7
[M+H-H2O]+	493.14649	210.9
[M+HCOO]-	555.14743	231.7
[M+CH3COO]-	569.16308	228.0
[M+Na-2H]-	531.12390	218.9
[M]+	510.14868	229.4
[M]-	510.14978	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.15651

220.4

[M+Na]+

533.13845

227.6

[M-H]-

509.14195

229.0

[M+NH4]+

528.18305

227.7

[M+K]+

549.11239

220.7

[M+H-H2O]+

493.14649

210.9

[M+HCOO]-

555.14743

231.7

[M+CH3COO]-

569.16308

228.0

[M+Na-2H]-

531.12390

218.9

[M]+

510.14868

229.4

[M]-

510.14978

229.4

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

Schembl6839747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe