PubChemLite - Schembl6702712 (C29H34ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)SCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H34ClN3O4S/c1-29(2,3)38-18-22-16-33-17-24(28(35)31-14-19-4-6-21(30)7-5-19)27(34)23-12-20(13-25(37-22)26(23)33)15-32-8-10-36-11-9-32/h4-7,12-13,17,22H,8-11,14-16,18H2,1-3H3,(H,31,35)

InChIKey

QTXBPQBVFJZATL-UHFFFAOYSA-N

Compound name

3-(tert-butylsulfanylmethyl)-N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	556.20314	235.0
[M+Na]+	578.18508	239.0
[M-H]-	554.18858	242.1
[M+NH4]+	573.22968	237.1
[M+K]+	594.15902	234.8
[M+H-H2O]+	538.19312	223.9
[M+HCOO]-	600.19406	233.7
[M+CH3COO]-	614.20971	239.3
[M+Na-2H]-	576.17053	235.1
[M]+	555.19531	240.0
[M]-	555.19641	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.20314

235.0

[M+Na]+

578.18508

239.0

[M-H]-

554.18858

242.1

[M+NH4]+

573.22968

237.1

[M+K]+

594.15902

234.8

[M+H-H2O]+

538.19312

223.9

[M+HCOO]-

600.19406

233.7

[M+CH3COO]-

614.20971

239.3

[M+Na-2H]-

576.17053

235.1

[M]+

555.19531

240.0

[M]-

555.19641

240.0

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

Schembl6702712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe