PubChemLite - 618383-65-6 (C24H20N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCC5=CN=CC=C5)C=C1

InChI

InChI=1S/C24H20N6O3/c1-15-6-7-20-28-22-19(24(32)29(20)13-15)10-18(21(25)30(22)14-17-5-3-9-33-17)23(31)27-12-16-4-2-8-26-11-16/h2-11,13,25H,12,14H2,1H3,(H,27,31)

InChIKey

ZBYARKXNISFNJL-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-13-methyl-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]+	441.16698	207.1
[M+Na]+	463.14892	217.5
[M-H]-	439.15242	215.6
[M+NH4]+	458.19352	212.4
[M+K]+	479.12286	210.4
[M+H-H2O]+	423.15696	194.5
[M+HCOO]-	485.15790	226.0
[M+CH3COO]-	499.17355	215.8
[M+Na-2H]-	461.13437	212.2
[M]+	440.15915	211.3
[M]-	440.16025	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16698

207.1

[M+Na]+

463.14892

217.5

[M-H]-

439.15242

215.6

[M+NH4]+

458.19352

212.4

[M+K]+

479.12286

210.4

[M+H-H2O]+

423.15696

194.5

[M+HCOO]-

485.15790

226.0

[M+CH3COO]-

499.17355

215.8

[M+Na-2H]-

461.13437

212.2

[M]+

440.15915

211.3

[M]-

440.16025

211.3

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

618383-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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