PubChemLite - Schembl6363275 (C25H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

CN1C=CC=C1C(CN(C)CC2=CC3=C(S2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)C)O

InChI

InChI=1S/C25H27ClN4O3S/c1-28(15-22(31)21-5-4-10-29(21)2)13-18-11-19-23(32)20(14-30(3)25(19)34-18)24(33)27-12-16-6-8-17(26)9-7-16/h4-11,14,22,31H,12-13,15H2,1-3H3,(H,27,33)

InChIKey

YKYKVZKLPQTSBC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1-methylpyrrol-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]+	499.15651	220.3
[M+Na]+	521.13845	228.7
[M-H]-	497.14195	230.2
[M+NH4]+	516.18305	230.5
[M+K]+	537.11239	222.5
[M+H-H2O]+	481.14649	212.4
[M+HCOO]-	543.14743	232.8
[M+CH3COO]-	557.16308	243.5
[M+Na-2H]-	519.12390	215.6
[M]+	498.14868	230.5
[M]-	498.14978	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15651

220.3

[M+Na]+

521.13845

228.7

[M-H]-

497.14195

230.2

[M+NH4]+

516.18305

230.5

[M+K]+

537.11239

222.5

[M+H-H2O]+

481.14649

212.4

[M+HCOO]-

543.14743

232.8

[M+CH3COO]-

557.16308

243.5

[M+Na-2H]-

519.12390

215.6

[M]+

498.14868

230.5

[M]-

498.14978

230.5

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

Schembl6363275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe