PubChemLite - 618077-71-7 (C23H22N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)N5CCOCC5

InChI

InChI=1S/C23H22N6O3/c1-15-4-3-7-28-20(15)26-21-18(23(28)31)12-17(22(30)27-8-10-32-11-9-27)19(24)29(21)14-16-5-2-6-25-13-16/h2-7,12-13,24H,8-11,14H2,1H3

InChIKey

XUDGWBOSHHWDEN-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(morpholine-4-carbonyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	431.18260	208.4
[M+Na]+	453.16454	217.4
[M-H]-	429.16804	213.8
[M+NH4]+	448.20914	210.7
[M+K]+	469.13848	209.9
[M+H-H2O]+	413.17258	193.7
[M+HCOO]-	475.17352	219.8
[M+CH3COO]-	489.18917	215.0
[M+Na-2H]-	451.14999	213.0
[M]+	430.17477	208.0
[M]-	430.17587	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.18260

208.4

[M+Na]+

453.16454

217.4

[M-H]-

429.16804

213.8

[M+NH4]+

448.20914

210.7

[M+K]+

469.13848

209.9

[M+H-H2O]+

413.17258

193.7

[M+HCOO]-

475.17352

219.8

[M+CH3COO]-

489.18917

215.0

[M+Na-2H]-

451.14999

213.0

[M]+

430.17477

208.0

[M]-

430.17587

208.0

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

618077-71-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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