510733-25-2 (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C23H24N6O3/c1-2-32-12-6-11-29-20(24)17(22(30)26-15-16-7-5-9-25-14-16)13-18-21(29)27-19-8-3-4-10-28(19)23(18)31/h3-5,7-10,13-14,24H,2,6,11-12,15H2,1H3,(H,26,30)

InChIKey

NAEFIPNANAYWAS-UHFFFAOYSA-N

Compound name

7-(3-ethoxypropyl)-6-imino-2-oxo-N-(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]+	433.198256	205.3
[M+Na]+	455.180198	214.0
[M-H]-	431.183704	208.8
[M+NH4]+	450.224803	210.5
[M+K]+	471.154138	206.3
[M+H-H2O]+	415.188240	192.3
[M+HCOO]-	477.189181	223.5
[M+CH3COO]-	491.204831	212.8
[M+Na-2H]-	453.165646	212.7
[M]+	432.19043142	209.8
[M]-	432.19152858	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.198256

205.3

[M+Na]+

455.180198

214.0

[M-H]-

431.183704

208.8

[M+NH4]+

450.224803

210.5

[M+K]+

471.154138

206.3

[M+H-H2O]+

415.188240

192.3

[M+HCOO]-

477.189181

223.5

[M+CH3COO]-

491.204831

212.8

[M+Na-2H]-

453.165646

212.7

[M]+

432.19043142

209.8

[M]-

432.19152858

209.8

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

510733-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe