PubChemLite - Schembl8707985 (C23H21N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC5=C(N4)C=CC(=C5)OC)C

InChI

InChI=1S/C23H21N5O2/c1-4-28-21-16(6-5-11-24-21)23(29)27(2)20-10-9-18(26-22(20)28)19-13-14-12-15(30-3)7-8-17(14)25-19/h5-13,25H,4H2,1-3H3

InChIKey

CJJGFWZXSYXNSK-UHFFFAOYSA-N

Compound name

2-ethyl-5-(5-methoxy-1H-indol-2-yl)-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]+	400.17681	203.8
[M+Na]+	422.15875	215.9
[M-H]-	398.16225	208.6
[M+NH4]+	417.20335	212.5
[M+K]+	438.13269	210.9
[M+H-H2O]+	382.16679	192.0
[M+HCOO]-	444.16773	216.9
[M+CH3COO]-	458.18338	212.2
[M+Na-2H]-	420.14420	206.1
[M]+	399.16898	205.3
[M]-	399.17008	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.17681

203.8

[M+Na]+

422.15875

215.9

[M-H]-

398.16225

208.6

[M+NH4]+

417.20335

212.5

[M+K]+

438.13269

210.9

[M+H-H2O]+

382.16679

192.0

[M+HCOO]-

444.16773

216.9

[M+CH3COO]-

458.18338

212.2

[M+Na-2H]-

420.14420

206.1

[M]+

399.16898

205.3

[M]-

399.17008

205.3

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

Schembl8707985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe