PubChemLite - Schembl6669786 (C27H28ClN3O3S)

Structural Information

Molecular Formula

SMILES

CCSCC1=CC2=C3N1C=C(C(=O)C3=CC(=C2)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H28ClN3O3S/c1-2-35-17-22-13-20-11-19(15-30-7-9-34-10-8-30)12-23-25(20)31(22)16-24(26(23)32)27(33)29-14-18-3-5-21(28)6-4-18/h3-6,11-13,16H,2,7-10,14-15,17H2,1H3,(H,29,33)

InChIKey

RFDOSLXWJGSNCM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(ethylsulfanylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-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]+	510.16128	222.7
[M+Na]+	532.14322	230.6
[M-H]-	508.14672	231.1
[M+NH4]+	527.18782	230.4
[M+K]+	548.11716	223.7
[M+H-H2O]+	492.15126	213.0
[M+HCOO]-	554.15220	229.4
[M+CH3COO]-	568.16785	229.9
[M+Na-2H]-	530.12867	221.4
[M]+	509.15345	231.0
[M]-	509.15455	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16128

222.7

[M+Na]+

532.14322

230.6

[M-H]-

508.14672

231.1

[M+NH4]+

527.18782

230.4

[M+K]+

548.11716

223.7

[M+H-H2O]+

492.15126

213.0

[M+HCOO]-

554.15220

229.4

[M+CH3COO]-

568.16785

229.9

[M+Na-2H]-

530.12867

221.4

[M]+

509.15345

231.0

[M]-

509.15455

231.0

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

Schembl6669786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe