PubChemLite - Schembl8691190 (C22H22ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CCC4=CC(=CC=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H22ClN5O3S/c1-3-28-20-17(22(29)25-18-9-10-19(23)26-21(18)28)12-15(13-24-20)8-7-14-5-4-6-16(11-14)27-32(2,30)31/h4-6,9-13,27H,3,7-8H2,1-2H3,(H,25,29)

InChIKey

WQWPGJJSMDINBS-UHFFFAOYSA-N

Compound name

N-[3-[2-(5-chloro-2-ethyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]phenyl]methanesulfonamide

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]+	472.12048	213.8
[M+Na]+	494.10242	223.4
[M-H]-	470.10592	217.1
[M+NH4]+	489.14702	219.1
[M+K]+	510.07636	220.3
[M+H-H2O]+	454.11046	203.1
[M+HCOO]-	516.11140	217.9
[M+CH3COO]-	530.12705	220.2
[M+Na-2H]-	492.08787	217.0
[M]+	471.11265	216.0
[M]-	471.11375	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.12048

213.8

[M+Na]+

494.10242

223.4

[M-H]-

470.10592

217.1

[M+NH4]+

489.14702

219.1

[M+K]+

510.07636

220.3

[M+H-H2O]+

454.11046

203.1

[M+HCOO]-

516.11140

217.9

[M+CH3COO]-

530.12705

220.2

[M+Na-2H]-

492.08787

217.0

[M]+

471.11265

216.0

[M]-

471.11375

216.0

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

Schembl8691190

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe