PubChemLite - Schembl6697476 (C28H30ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1CSCCC12CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C28H30ClN3O4S/c29-21-3-1-19(2-4-21)15-30-27(34)23-17-32-18-28(5-11-37-12-6-28)36-24-14-20(13-22(25(24)32)26(23)33)16-31-7-9-35-10-8-31/h1-4,13-14,17H,5-12,15-16,18H2,(H,30,34)

InChIKey

WMROQVLZKMLMIN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-3,4'-thiane]-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]+	540.17183	221.3
[M+Na]+	562.15377	224.7
[M-H]-	538.15727	229.3
[M+NH4]+	557.19837	225.3
[M+K]+	578.12771	220.7
[M+H-H2O]+	522.16181	208.7
[M+HCOO]-	584.16275	219.0
[M+CH3COO]-	598.17840	225.6
[M+Na-2H]-	560.13922	222.7
[M]+	539.16400	220.6
[M]-	539.16510	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.17183

221.3

[M+Na]+

562.15377

224.7

[M-H]-

538.15727

229.3

[M+NH4]+

557.19837

225.3

[M+K]+

578.12771

220.7

[M+H-H2O]+

522.16181

208.7

[M+HCOO]-

584.16275

219.0

[M+CH3COO]-

598.17840

225.6

[M+Na-2H]-

560.13922

222.7

[M]+

539.16400

220.6

[M]-

539.16510

220.6

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

Schembl6697476

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe