PubChemLite - 510762-92-2 (C20H23N5O3)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)NCC=C)C(=O)N3C=CC=CC3=N2

InChI

InChI=1S/C20H23N5O3/c1-3-9-22-19(26)14-13-15-18(25(17(14)21)11-7-12-28-4-2)23-16-8-5-6-10-24(16)20(15)27/h3,5-6,8,10,13,21H,1,4,7,9,11-12H2,2H3,(H,22,26)

InChIKey

XRRZIAKSHCMFOH-UHFFFAOYSA-N

Compound name

7-(3-ethoxypropyl)-6-imino-2-oxo-N-prop-2-enyl-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]+	382.18736	190.8
[M+Na]+	404.16930	204.3
[M+NH4]+	399.21390	195.2
[M+K]+	420.14324	196.9
[M-H]-	380.17280	192.0
[M+Na-2H]-	402.15475	195.1
[M]+	381.17953	192.8
[M]-	381.18063	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18736

190.8

[M+Na]+

404.16930

204.3

[M+NH4]+

399.21390

195.2

[M+K]+

420.14324

196.9

[M-H]-

380.17280

192.0

[M+Na-2H]-

402.15475

195.1

[M]+

381.17953

192.8

[M]-

381.18063

192.8

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

510762-92-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe