PubChemLite - Schembl6955203 (C21H21N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21N5O2/c1-3-26-19-16(21(28)25(2)17-6-7-18(27)24-20(17)26)12-15(13-23-19)5-4-14-8-10-22-11-9-14/h6-13H,3-5H2,1-2H3,(H,24,27)

InChIKey

DZPGWLLPUPITDG-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione

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]+	376.17681	197.0
[M+Na]+	398.15875	207.3
[M-H]-	374.16225	199.5
[M+NH4]+	393.20335	203.6
[M+K]+	414.13269	203.2
[M+H-H2O]+	358.16679	184.4
[M+HCOO]-	420.16773	209.1
[M+CH3COO]-	434.18338	204.7
[M+Na-2H]-	396.14420	200.8
[M]+	375.16898	195.8
[M]-	375.17008	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.17681

197.0

[M+Na]+

398.15875

207.3

[M-H]-

374.16225

199.5

[M+NH4]+

393.20335

203.6

[M+K]+

414.13269

203.2

[M+H-H2O]+

358.16679

184.4

[M+HCOO]-

420.16773

209.1

[M+CH3COO]-

434.18338

204.7

[M+Na-2H]-

396.14420

200.8

[M]+

375.16898

195.8

[M]-

375.17008

195.8

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

Schembl6955203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe