PubChemLite - 488708-69-6 (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCCCOC

InChI

InChI=1S/C23H24N6O3/c1-15-6-4-10-28-20(15)27-21-18(23(28)31)12-17(22(30)26-9-5-11-32-2)19(24)29(21)14-16-7-3-8-25-13-16/h3-4,6-8,10,12-13,24H,5,9,11,14H2,1-2H3,(H,26,30)

InChIKey

DKIAGDGTKZNYKP-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-11-methyl-2-oxo-7-(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]+	433.19826	207.2
[M+Na]+	455.18020	216.7
[M-H]-	431.18370	211.0
[M+NH4]+	450.22480	212.7
[M+K]+	471.15414	209.1
[M+H-H2O]+	415.18824	194.4
[M+HCOO]-	477.18918	225.2
[M+CH3COO]-	491.20483	215.0
[M+Na-2H]-	453.16565	213.6
[M]+	432.19043	212.1
[M]-	432.19153	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.19826

207.2

[M+Na]+

455.18020

216.7

[M-H]-

431.18370

211.0

[M+NH4]+

450.22480

212.7

[M+K]+

471.15414

209.1

[M+H-H2O]+

415.18824

194.4

[M+HCOO]-

477.18918

225.2

[M+CH3COO]-

491.20483

215.0

[M+Na-2H]-

453.16565

213.6

[M]+

432.19043

212.1

[M]-

432.19153

212.1

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

488708-69-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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