PubChemLite - Schembl6702905 (C26H28ClN3O4S)

Structural Information

Molecular Formula

SMILES

CSCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C26H28ClN3O4S/c1-35-16-20-14-30-15-22(26(32)28-12-17-2-4-19(27)5-3-17)25(31)21-10-18(11-23(34-20)24(21)30)13-29-6-8-33-9-7-29/h2-5,10-11,15,20H,6-9,12-14,16H2,1H3,(H,28,32)

InChIKey

OULBOKBWYYSSRG-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(methylsulfanylmethyl)-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]+	514.15618	221.0
[M+Na]+	536.13812	226.2
[M-H]-	512.14162	228.4
[M+NH4]+	531.18272	224.7
[M+K]+	552.11206	221.6
[M+H-H2O]+	496.14616	209.9
[M+HCOO]-	558.14710	222.2
[M+CH3COO]-	572.16275	226.6
[M+Na-2H]-	534.12357	221.2
[M]+	513.14835	225.6
[M]-	513.14945	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.15618

221.0

[M+Na]+

536.13812

226.2

[M-H]-

512.14162

228.4

[M+NH4]+

531.18272

224.7

[M+K]+

552.11206

221.6

[M+H-H2O]+

496.14616

209.9

[M+HCOO]-

558.14710

222.2

[M+CH3COO]-

572.16275

226.6

[M+Na-2H]-

534.12357

221.2

[M]+

513.14835

225.6

[M]-

513.14945

225.6

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

Schembl6702905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe