PubChemLite - 510733-29-6 (C23H29N5O3)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C23H29N5O3/c1-2-31-14-8-13-28-20(24)17(22(29)25-16-9-4-3-5-10-16)15-18-21(28)26-19-11-6-7-12-27(19)23(18)30/h6-7,11-12,15-16,24H,2-5,8-10,13-14H2,1H3,(H,25,29)

InChIKey

QYLAWPMZSGSOHM-UHFFFAOYSA-N

Compound name

N-cyclohexyl-7-(3-ethoxypropyl)-6-imino-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]+	424.23433	201.9
[M+Na]+	446.21627	207.7
[M-H]-	422.21977	205.4
[M+NH4]+	441.26087	208.7
[M+K]+	462.19021	201.0
[M+H-H2O]+	406.22431	189.5
[M+HCOO]-	468.22525	217.3
[M+CH3COO]-	482.24090	234.0
[M+Na-2H]-	444.20172	206.2
[M]+	423.22650	201.9
[M]-	423.22760	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.23433

201.9

[M+Na]+

446.21627

207.7

[M-H]-

422.21977

205.4

[M+NH4]+

441.26087

208.7

[M+K]+

462.19021

201.0

[M+H-H2O]+

406.22431

189.5

[M+HCOO]-

468.22525

217.3

[M+CH3COO]-

482.24090

234.0

[M+Na-2H]-

444.20172

206.2

[M]+

423.22650

201.9

[M]-

423.22760

201.9

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

510733-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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