PubChemLite - Schembl6960142 (C24H22ClN5O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC5=C(C=C4)C=CN5)C

InChI

InChI=1S/C24H22ClN5O/c1-3-30-22-18(24(31)29(2)20-8-9-21(25)28-23(20)30)12-16(14-27-22)5-4-15-6-7-17-10-11-26-19(17)13-15/h6-14,26H,3-5H2,1-2H3

InChIKey

JEVGORHTKHKULR-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[2-(1H-indol-6-yl)ethyl]-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]+	432.15856	209.3
[M+Na]+	454.14050	222.5
[M-H]-	430.14400	213.1
[M+NH4]+	449.18510	217.8
[M+K]+	470.11444	215.7
[M+H-H2O]+	414.14854	196.6
[M+HCOO]-	476.14948	217.6
[M+CH3COO]-	490.16513	217.1
[M+Na-2H]-	452.12595	210.7
[M]+	431.15073	211.6
[M]-	431.15183	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15856

209.3

[M+Na]+

454.14050

222.5

[M-H]-

430.14400

213.1

[M+NH4]+

449.18510

217.8

[M+K]+

470.11444

215.7

[M+H-H2O]+

414.14854

196.6

[M+HCOO]-

476.14948

217.6

[M+CH3COO]-

490.16513

217.1

[M+Na-2H]-

452.12595

210.7

[M]+

431.15073

211.6

[M]-

431.15183

211.6

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

Schembl6960142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe