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	191.8
[M+Na]+	404.16930	201.2
[M-H]-	380.17280	193.6
[M+NH4]+	399.21390	201.3
[M+K]+	420.14324	194.4
[M+H-H2O]+	364.17734	181.1
[M+HCOO]-	426.17828	211.6
[M+CH3COO]-	440.19393	227.1
[M+Na-2H]-	402.15475	198.0
[M]+	381.17953	197.0
[M]-	381.18063	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18736

191.8

[M+Na]+

404.16930

201.2

[M-H]-

380.17280

193.6

[M+NH4]+

399.21390

201.3

[M+K]+

420.14324

194.4

[M+H-H2O]+

364.17734

181.1

[M+HCOO]-

426.17828

211.6

[M+CH3COO]-

440.19393

227.1

[M+Na-2H]-

402.15475

198.0

[M]+

381.17953

197.0

[M]-

381.18063

197.0

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

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