PubChemLite - 510761-68-9 (C20H24N6O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCCN4CCOCC4

InChI

InChI=1S/C20H24N6O3/c1-22-19(27)14-13-15-18(23-16-5-2-3-7-25(16)20(15)28)26(17(14)21)8-4-6-24-9-11-29-12-10-24/h2-3,5,7,13,21H,4,6,8-12H2,1H3,(H,22,27)

InChIKey

RDSWPTDOMAJTAH-UHFFFAOYSA-N

Compound name

6-imino-N-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-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]+	397.19826	196.8
[M+Na]+	419.18020	204.4
[M-H]-	395.18370	200.3
[M+NH4]+	414.22480	202.2
[M+K]+	435.15414	198.7
[M+H-H2O]+	379.18824	184.2
[M+HCOO]-	441.18918	211.0
[M+CH3COO]-	455.20483	204.2
[M+Na-2H]-	417.16565	202.7
[M]+	396.19043	197.0
[M]-	396.19153	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.19826

196.8

[M+Na]+

419.18020

204.4

[M-H]-

395.18370

200.3

[M+NH4]+

414.22480

202.2

[M+K]+

435.15414

198.7

[M+H-H2O]+

379.18824

184.2

[M+HCOO]-

441.18918

211.0

[M+CH3COO]-

455.20483

204.2

[M+Na-2H]-

417.16565

202.7

[M]+

396.19043

197.0

[M]-

396.19153

197.0

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

510761-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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