PubChemLite - 608492-44-0 (C20H23N5O3)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CC4CCCO4

InChI

InChI=1S/C20H23N5O3/c1-3-22-19(26)14-10-15-18(25(16(14)21)11-13-7-5-9-28-13)23-17-12(2)6-4-8-24(17)20(15)27/h4,6,8,10,13,21H,3,5,7,9,11H2,1-2H3,(H,22,26)

InChIKey

TXJGYTHAUSXYAB-UHFFFAOYSA-N

Compound name

N-ethyl-6-imino-11-methyl-2-oxo-7-(oxolan-2-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]+	382.18736	192.2
[M+Na]+	404.16930	201.6
[M-H]-	380.17280	198.4
[M+NH4]+	399.21390	202.1
[M+K]+	420.14324	196.4
[M+H-H2O]+	364.17734	182.0
[M+HCOO]-	426.17828	210.2
[M+CH3COO]-	440.19393	201.8
[M+Na-2H]-	402.15475	195.4
[M]+	381.17953	194.8
[M]-	381.18063	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18736

192.2

[M+Na]+

404.16930

201.6

[M-H]-

380.17280

198.4

[M+NH4]+

399.21390

202.1

[M+K]+

420.14324

196.4

[M+H-H2O]+

364.17734

182.0

[M+HCOO]-

426.17828

210.2

[M+CH3COO]-

440.19393

201.8

[M+Na-2H]-

402.15475

195.4

[M]+

381.17953

194.8

[M]-

381.18063

194.8

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

608492-44-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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