PubChemLite - Schembl6963775 (C21H22N6O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)N)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C

InChI

InChI=1S/C21H22N6O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3,(H2,22,25)

InChIKey

KOSINIGTOLJNEB-UHFFFAOYSA-N

Compound name

5-amino-2-ethyl-9-methyl-13-(2-pyridin-4-ylethyl)-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]+	375.19280	198.7
[M+Na]+	397.17474	208.6
[M-H]-	373.17824	202.0
[M+NH4]+	392.21934	205.6
[M+K]+	413.14868	205.0
[M+H-H2O]+	357.18278	185.5
[M+HCOO]-	419.18372	212.3
[M+CH3COO]-	433.19937	206.4
[M+Na-2H]-	395.16019	202.6
[M]+	374.18497	197.1
[M]-	374.18607	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.19280

198.7

[M+Na]+

397.17474

208.6

[M-H]-

373.17824

202.0

[M+NH4]+

392.21934

205.6

[M+K]+

413.14868

205.0

[M+H-H2O]+

357.18278

185.5

[M+HCOO]-

419.18372

212.3

[M+CH3COO]-

433.19937

206.4

[M+Na-2H]-

395.16019

202.6

[M]+

374.18497

197.1

[M]-

374.18607

197.1

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

Schembl6963775

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe