PubChemLite - Schembl6706660 (C31H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CSC5=CC=CC=C5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H28ClN3O3S/c32-24-8-6-21(7-9-24)17-33-31(37)28-19-35-25(20-39-26-4-2-1-3-5-26)16-23-14-22(15-27(29(23)35)30(28)36)18-34-10-12-38-13-11-34/h1-9,14-16,19H,10-13,17-18,20H2,(H,33,37)

InChIKey

XGVGSDCQFHFANM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(phenylsulfanylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-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]+	558.16128	232.8
[M+Na]+	580.14322	240.1
[M-H]-	556.14672	243.8
[M+NH4]+	575.18782	237.8
[M+K]+	596.11716	232.6
[M+H-H2O]+	540.15126	221.6
[M+HCOO]-	602.15220	239.3
[M+CH3COO]-	616.16785	239.0
[M+Na-2H]-	578.12867	231.8
[M]+	557.15345	239.6
[M]-	557.15455	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.16128

232.8

[M+Na]+

580.14322

240.1

[M-H]-

556.14672

243.8

[M+NH4]+

575.18782

237.8

[M+K]+

596.11716

232.6

[M+H-H2O]+

540.15126

221.6

[M+HCOO]-

602.15220

239.3

[M+CH3COO]-

616.16785

239.0

[M+Na-2H]-

578.12867

231.8

[M]+

557.15345

239.6

[M]-

557.15455

239.6

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

Schembl6706660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe