PubChemLite - Bdbm2041 (C23H20ClN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC5=C4C=CN5)C

InChI

InChI=1S/C23H20ClN5O2/c1-3-29-21-16(23(30)28(2)18-7-8-20(24)27-22(18)29)11-14(12-26-21)13-31-19-6-4-5-17-15(19)9-10-25-17/h4-12,25H,3,13H2,1-2H3

InChIKey

XAOCHCDXSANPFN-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-(1H-indol-4-yloxymethyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	434.13783	207.4
[M+Na]+	456.11977	220.8
[M-H]-	432.12327	211.6
[M+NH4]+	451.16437	215.8
[M+K]+	472.09371	215.1
[M+H-H2O]+	416.12781	194.9
[M+HCOO]-	478.12875	216.3
[M+CH3COO]-	492.14440	215.6
[M+Na-2H]-	454.10522	209.6
[M]+	433.13000	210.8
[M]-	433.13110	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.13783

207.4

[M+Na]+

456.11977

220.8

[M-H]-

432.12327

211.6

[M+NH4]+

451.16437

215.8

[M+K]+

472.09371

215.1

[M+H-H2O]+

416.12781

194.9

[M+HCOO]-

478.12875

216.3

[M+CH3COO]-

492.14440

215.6

[M+Na-2H]-

454.10522

209.6

[M]+

433.13000

210.8

[M]-

433.13110

210.8

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

Bdbm2041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe