PubChemLite - Chembl422107 (C20H11Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(NC5=O)O)C6=C(N4)C(=CC=C6)Cl

InChI

InChI=1S/C20H11Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,19,23-24,26H,(H,25,27)

InChIKey

WGAFRSXCWMBYJY-UHFFFAOYSA-N

Compound name

5,21-dichloro-14-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one

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]+	396.03011	188.7
[M+Na]+	418.01205	205.1
[M-H]-	394.01555	191.1
[M+NH4]+	413.05665	206.1
[M+K]+	433.98599	194.3
[M+H-H2O]+	378.02009	183.8
[M+HCOO]-	440.02103	194.4
[M+CH3COO]-	454.03668	199.0
[M+Na-2H]-	415.99750	189.0
[M]+	395.02228	195.2
[M]-	395.02338	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.03011

188.7

[M+Na]+

418.01205

205.1

[M-H]-

394.01555

191.1

[M+NH4]+

413.05665

206.1

[M+K]+

433.98599

194.3

[M+H-H2O]+

378.02009

183.8

[M+HCOO]-

440.02103

194.4

[M+CH3COO]-

454.03668

199.0

[M+Na-2H]-

415.99750

189.0

[M]+

395.02228

195.2

[M]-

395.02338

195.2

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

Chembl422107

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe