PubChemLite - 183747-17-3 (C21H10Cl2N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC=O)C6=C(N4)C(=CC=C6)Cl

InChI

InChI=1S/C21H10Cl2N4O3/c22-10-5-1-3-8-12-14-15(21(30)27(20(14)29)24-7-28)13-9-4-2-6-11(23)17(9)26-19(13)18(12)25-16(8)10/h1-7,25-26H,(H,24,28)

InChIKey

WFSBQRYDVUZTAO-UHFFFAOYSA-N

Compound name

N-(5,21-dichloro-12,14-dioxo-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-13-yl)formamide

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]+	437.02028	199.3
[M+Na]+	459.00222	215.9
[M-H]-	435.00572	204.3
[M+NH4]+	454.04682	215.9
[M+K]+	474.97616	206.2
[M+H-H2O]+	419.01026	193.7
[M+HCOO]-	481.01120	208.7
[M+CH3COO]-	495.02685	209.8
[M+Na-2H]-	456.98767	200.1
[M]+	436.01245	209.1
[M]-	436.01355	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.02028

199.3

[M+Na]+

459.00222

215.9

[M-H]-

435.00572

204.3

[M+NH4]+

454.04682

215.9

[M+K]+

474.97616

206.2

[M+H-H2O]+

419.01026

193.7

[M+HCOO]-

481.01120

208.7

[M+CH3COO]-

495.02685

209.8

[M+Na-2H]-

456.98767

200.1

[M]+

436.01245

209.1

[M]-

436.01355

209.1

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

183747-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe