PubChemLite - Schembl6960975 (C21H21N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21N5O2/c1-3-26-19-16(21(28)25(2)17-5-4-8-23-20(17)26)11-14(13-24-19)12-18(27)15-6-9-22-10-7-15/h4-11,13,18,27H,3,12H2,1-2H3

InChIKey

QNFMWFJUHZHEPC-UHFFFAOYSA-N

Compound name

2-ethyl-13-(2-hydroxy-2-pyridin-4-ylethyl)-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]+	376.17681	194.9
[M+Na]+	398.15875	203.8
[M-H]-	374.16225	197.2
[M+NH4]+	393.20335	201.2
[M+K]+	414.13269	200.8
[M+H-H2O]+	358.16679	182.4
[M+HCOO]-	420.16773	206.0
[M+CH3COO]-	434.18338	202.3
[M+Na-2H]-	396.14420	198.7
[M]+	375.16898	193.5
[M]-	375.17008	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.17681

194.9

[M+Na]+

398.15875

203.8

[M-H]-

374.16225

197.2

[M+NH4]+

393.20335

201.2

[M+K]+

414.13269

200.8

[M+H-H2O]+

358.16679

182.4

[M+HCOO]-

420.16773

206.0

[M+CH3COO]-

434.18338

202.3

[M+Na-2H]-

396.14420

198.7

[M]+

375.16898

193.5

[M]-

375.17008

193.5

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

Schembl6960975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe