PubChemLite - Schembl6363302 (C30H30ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30ClN3O5S/c1-33(18-25(35)27-13-20-5-3-4-6-26(20)39-27)16-22-14-23-28(36)24(17-34(11-12-38-2)30(23)40-22)29(37)32-15-19-7-9-21(31)10-8-19/h3-10,13-14,17,25,35H,11-12,15-16,18H2,1-2H3,(H,32,37)

InChIKey

FGAFHMMBDLPAKP-UHFFFAOYSA-N

Compound name

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-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	240.1
[M+Na]+	602.14872	247.8
[M-H]-	578.15222	252.4
[M+NH4]+	597.19332	247.5
[M+K]+	618.12266	243.6
[M+H-H2O]+	562.15676	232.5
[M+HCOO]-	624.15770	252.7
[M+CH3COO]-	638.17335	247.8
[M+Na-2H]-	600.13417	237.8
[M]+	579.15895	254.8
[M]-	579.16005	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.16678

240.1

[M+Na]+

602.14872

247.8

[M-H]-

578.15222

252.4

[M+NH4]+

597.19332

247.5

[M+K]+

618.12266

243.6

[M+H-H2O]+

562.15676

232.5

[M+HCOO]-

624.15770

252.7

[M+CH3COO]-

638.17335

247.8

[M+Na-2H]-

600.13417

237.8

[M]+

579.15895

254.8

[M]-

579.16005

254.8

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

Schembl6363302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe