PubChemLite - Schembl6368992 (C30H30ClN3O5S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCCO)CC(C4=CC5=CC=CC=C5O4)O

InChI

InChI=1S/C30H30ClN3O5S/c1-33(18-25(36)27-13-20-5-2-3-6-26(20)39-27)16-22-14-23-28(37)24(17-34(11-4-12-35)30(23)40-22)29(38)32-15-19-7-9-21(31)10-8-19/h2-3,5-10,13-14,17,25,35-36H,4,11-12,15-16,18H2,1H3,(H,32,38)

InChIKey

VWANDGSMURAKRQ-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(3-hydroxypropyl)-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]+	580.16678	238.3
[M+Na]+	602.14872	245.6
[M-H]-	578.15222	249.4
[M+NH4]+	597.19332	245.1
[M+K]+	618.12266	240.8
[M+H-H2O]+	562.15676	231.2
[M+HCOO]-	624.15770	249.6
[M+CH3COO]-	638.17335	245.6
[M+Na-2H]-	600.13417	236.0
[M]+	579.15895	251.5
[M]-	579.16005	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.16678

238.3

[M+Na]+

602.14872

245.6

[M-H]-

578.15222

249.4

[M+NH4]+

597.19332

245.1

[M+K]+

618.12266

240.8

[M+H-H2O]+

562.15676

231.2

[M+HCOO]-

624.15770

249.6

[M+CH3COO]-

638.17335

245.6

[M+Na-2H]-

600.13417

236.0

[M]+

579.15895

251.5

[M]-

579.16005

251.5

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

Schembl6368992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe