PubChemLite - 510762-29-5 (C23H29N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NCCCOC

InChI

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

InChIKey

VTKJSCQNGSJIEU-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-imino-N-(3-methoxypropyl)-11-methyl-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	203.5
[M+Na]+	446.21627	210.2
[M-H]-	422.21977	207.4
[M+NH4]+	441.26087	210.6
[M+K]+	462.19021	203.6
[M+H-H2O]+	406.22431	191.3
[M+HCOO]-	468.22525	218.8
[M+CH3COO]-	482.24090	235.3
[M+Na-2H]-	444.20172	206.9
[M]+	423.22650	203.9
[M]-	423.22760	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.23433

203.5

[M+Na]+

446.21627

210.2

[M-H]-

422.21977

207.4

[M+NH4]+

441.26087

210.6

[M+K]+

462.19021

203.6

[M+H-H2O]+

406.22431

191.3

[M+HCOO]-

468.22525

218.8

[M+CH3COO]-

482.24090

235.3

[M+Na-2H]-

444.20172

206.9

[M]+

423.22650

203.9

[M]-

423.22760

203.9

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

510762-29-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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