PubChemLite - Dichloroarcyriaflavin a (C20H9Cl2N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H9Cl2N3O2/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/h1-6,23-24H,(H,25,26,27)

InChIKey

ZGCSNRKSJLVANE-UHFFFAOYSA-N

Compound name

5,21-dichloro-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-nonaene-12,14-dione

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]+	394.01445	189.7
[M+Na]+	415.99639	206.8
[M-H]-	391.99989	193.3
[M+NH4]+	411.04099	207.7
[M+K]+	431.97033	196.0
[M+H-H2O]+	376.00443	184.4
[M+HCOO]-	438.00537	196.9
[M+CH3COO]-	452.02102	200.5
[M+Na-2H]-	413.98184	190.0
[M]+	393.00662	197.1
[M]-	393.00772	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.01445

189.7

[M+Na]+

415.99639

206.8

[M-H]-

391.99989

193.3

[M+NH4]+

411.04099

207.7

[M+K]+

431.97033

196.0

[M+H-H2O]+

376.00443

184.4

[M+HCOO]-

438.00537

196.9

[M+CH3COO]-

452.02102

200.5

[M+Na-2H]-

413.98184

190.0

[M]+

393.00662

197.1

[M]-

393.00772

197.1

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

Dichloroarcyriaflavin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe