PubChemLite - 510762-45-5 (C21H20N6O3)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H20N6O3/c1-30-10-9-27-18(22)15(20(28)24-13-14-5-4-7-23-12-14)11-16-19(27)25-17-6-2-3-8-26(17)21(16)29/h2-8,11-12,22H,9-10,13H2,1H3,(H,24,28)

InChIKey

MYNSGLRSVUMFSX-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-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]+	405.16698	196.8
[M+Na]+	427.14892	206.5
[M-H]-	403.15242	200.7
[M+NH4]+	422.19352	203.3
[M+K]+	443.12286	199.2
[M+H-H2O]+	387.15696	184.3
[M+HCOO]-	449.15790	215.7
[M+CH3COO]-	463.17355	205.3
[M+Na-2H]-	425.13437	205.2
[M]+	404.15915	200.8
[M]-	404.16025	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16698

196.8

[M+Na]+

427.14892

206.5

[M-H]-

403.15242

200.7

[M+NH4]+

422.19352

203.3

[M+K]+

443.12286

199.2

[M+H-H2O]+

387.15696

184.3

[M+HCOO]-

449.15790

215.7

[M+CH3COO]-

463.17355

205.3

[M+Na-2H]-

425.13437

205.2

[M]+

404.15915

200.8

[M]-

404.16025

200.8

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

510762-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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