PubChemLite - 618383-63-4 (C20H24N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NCCN3CCOCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H24N6O3/c1-2-25-17(21)14(19(27)22-6-8-24-9-11-29-12-10-24)13-15-18(25)23-16-5-3-4-7-26(16)20(15)28/h3-5,7,13,21H,2,6,8-12H2,1H3,(H,22,27)

InChIKey

WXQNARHFQBAFTE-UHFFFAOYSA-N

Compound name

7-ethyl-6-imino-N-(2-morpholin-4-ylethyl)-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.

618383-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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