PubChemLite - 370869-95-7 (C23H22N6O3)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5

InChI

InChI=1S/C23H22N6O3/c24-20-17(22(30)26-13-16-6-4-10-32-16)11-18-21(29(20)14-15-5-3-8-25-12-15)27-19-7-1-2-9-28(19)23(18)31/h1-3,5,7-9,11-12,16,24H,4,6,10,13-14H2,(H,26,30)

InChIKey

JOIKWPYTXDOQLL-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	431.18260	201.4
[M+Na]+	453.16454	209.5
[M-H]-	429.16804	208.9
[M+NH4]+	448.20914	206.7
[M+K]+	469.13848	202.9
[M+H-H2O]+	413.17258	188.7
[M+HCOO]-	475.17352	218.0
[M+CH3COO]-	489.18917	209.3
[M+Na-2H]-	451.14999	206.0
[M]+	430.17477	202.2
[M]-	430.17587	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.18260

201.4

[M+Na]+

453.16454

209.5

[M-H]-

429.16804

208.9

[M+NH4]+

448.20914

206.7

[M+K]+

469.13848

202.9

[M+H-H2O]+

413.17258

188.7

[M+HCOO]-

475.17352

218.0

[M+CH3COO]-

489.18917

209.3

[M+Na-2H]-

451.14999

206.0

[M]+

430.17477

202.2

[M]-

430.17587

202.2

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

370869-95-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe