PubChemLite - 510762-48-8 (C20H23N5O4)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H23N5O4/c1-28-10-8-25-17(21)14(19(26)22-12-13-5-4-9-29-13)11-15-18(25)23-16-6-2-3-7-24(16)20(15)27/h2-3,6-7,11,13,21H,4-5,8-10,12H2,1H3,(H,22,26)

InChIKey

ATIYAIAVTRRTIG-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-2-oxo-N-(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]+	398.18230	192.7
[M+Na]+	420.16424	200.8
[M-H]-	396.16774	198.4
[M+NH4]+	415.20884	201.4
[M+K]+	436.13818	196.3
[M+H-H2O]+	380.17228	182.0
[M+HCOO]-	442.17322	210.9
[M+CH3COO]-	456.18887	201.8
[M+Na-2H]-	418.14969	196.9
[M]+	397.17447	196.2
[M]-	397.17557	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18230

192.7

[M+Na]+

420.16424

200.8

[M-H]-

396.16774

198.4

[M+NH4]+

415.20884

201.4

[M+K]+

436.13818

196.3

[M+H-H2O]+

380.17228

182.0

[M+HCOO]-

442.17322

210.9

[M+CH3COO]-

456.18887

201.8

[M+Na-2H]-

418.14969

196.9

[M]+

397.17447

196.2

[M]-

397.17557

196.2

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

510762-48-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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