PubChemLite - Schembl8702457 (C19H18N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18N6O2/c1-3-25-17-12(5-4-8-21-17)19(27)24(2)15-7-6-13(23-18(15)25)11-9-14(16(20)26)22-10-11/h4-10,22H,3H2,1-2H3,(H2,20,26)

InChIKey

FJIWRELUJCLOCT-UHFFFAOYSA-N

Compound name

4-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl)-1H-pyrrole-2-carboxamide

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]+	363.15638	191.2
[M+Na]+	385.13832	201.0
[M-H]-	361.14182	194.5
[M+NH4]+	380.18292	199.6
[M+K]+	401.11226	198.0
[M+H-H2O]+	345.14636	179.5
[M+HCOO]-	407.14730	204.5
[M+CH3COO]-	421.16295	199.4
[M+Na-2H]-	383.12377	192.0
[M]+	362.14855	188.5
[M]-	362.14965	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.15638

191.2

[M+Na]+

385.13832

201.0

[M-H]-

361.14182

194.5

[M+NH4]+

380.18292

199.6

[M+K]+

401.11226

198.0

[M+H-H2O]+

345.14636

179.5

[M+HCOO]-

407.14730

204.5

[M+CH3COO]-

421.16295

199.4

[M+Na-2H]-

383.12377

192.0

[M]+

362.14855

188.5

[M]-

362.14965

188.5

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

Schembl8702457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe