PubChemLite - Schembl6843841 (C26H27ClN4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H27ClN4O4S/c1-30(16-23(33)22-4-2-3-9-28-22)14-19-12-20-24(34)21(15-31(10-11-32)26(20)36-19)25(35)29-13-17-5-7-18(27)8-6-17/h2-9,12,15,23,32-33H,10-11,13-14,16H2,1H3,(H,29,35)/t23-/m1/s1

InChIKey

RDCGRTVFROUBOG-HSZRJFAPSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(2-hydroxyethyl)-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]+	527.15145	221.1
[M+Na]+	549.13339	227.4
[M-H]-	525.13689	228.5
[M+NH4]+	544.17799	227.0
[M+K]+	565.10733	220.7
[M+H-H2O]+	509.14143	212.0
[M+HCOO]-	571.14237	231.2
[M+CH3COO]-	585.15802	245.5
[M+Na-2H]-	547.11884	219.9
[M]+	526.14362	229.7
[M]-	526.14472	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.15145

221.1

[M+Na]+

549.13339

227.4

[M-H]-

525.13689

228.5

[M+NH4]+

544.17799

227.0

[M+K]+

565.10733

220.7

[M+H-H2O]+

509.14143

212.0

[M+HCOO]-

571.14237

231.2

[M+CH3COO]-

585.15802

245.5

[M+Na-2H]-

547.11884

219.9

[M]+

526.14362

229.7

[M]-

526.14472

229.7

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

Schembl6843841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe