PubChemLite - Schembl6844433 (C27H29ClN4O4S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCCO)C[C@H](C4=CC=CC=N4)O

InChI

InChI=1S/C27H29ClN4O4S/c1-31(17-24(34)23-5-2-3-10-29-23)15-20-13-21-25(35)22(16-32(11-4-12-33)27(21)37-20)26(36)30-14-18-6-8-19(28)9-7-18/h2-3,5-10,13,16,24,33-34H,4,11-12,14-15,17H2,1H3,(H,30,36)/t24-/m1/s1

InChIKey

JTFHTIWOZWDIFY-XMMPIXPASA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-2-[[[(2R)-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]+	541.16708	225.2
[M+Na]+	563.14902	231.0
[M-H]-	539.15252	232.3
[M+NH4]+	558.19362	230.4
[M+K]+	579.12296	224.2
[M+H-H2O]+	523.15706	215.8
[M+HCOO]-	585.15800	234.9
[M+CH3COO]-	599.17365	248.2
[M+Na-2H]-	561.13447	223.5
[M]+	540.15925	234.1
[M]-	540.16035	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.16708

225.2

[M+Na]+

563.14902

231.0

[M-H]-

539.15252

232.3

[M+NH4]+

558.19362

230.4

[M+K]+

579.12296

224.2

[M+H-H2O]+

523.15706

215.8

[M+HCOO]-

585.15800

234.9

[M+CH3COO]-

599.17365

248.2

[M+Na-2H]-

561.13447

223.5

[M]+

540.15925

234.1

[M]-

540.16035

234.1

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

Schembl6844433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe