510761-41-8 (C20H21N5O2)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NC3CCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H21N5O2/c1-2-10-25-17(21)14(19(26)22-13-7-3-4-8-13)12-15-18(25)23-16-9-5-6-11-24(16)20(15)27/h2,5-6,9,11-13,21H,1,3-4,7-8,10H2,(H,22,26)

InChIKey

HOULIFNUZNXJEU-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-2-oxo-7-prop-2-enyl-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]+	364.176806	185.5
[M+Na]+	386.158748	194.2
[M-H]-	362.162254	190.6
[M+NH4]+	381.203353	197.1
[M+K]+	402.132688	186.8
[M+H-H2O]+	346.166790	175.1
[M+HCOO]-	408.167731	204.6
[M+CH3COO]-	422.183381	194.9
[M+Na-2H]-	384.144196	189.2
[M]+	363.16898142	185.0
[M]-	363.17007858	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.176806

185.5

[M+Na]+

386.158748

194.2

[M-H]-

362.162254

190.6

[M+NH4]+

381.203353

197.1

[M+K]+

402.132688

186.8

[M+H-H2O]+

346.166790

175.1

[M+HCOO]-

408.167731

204.6

[M+CH3COO]-

422.183381

194.9

[M+Na-2H]-

384.144196

189.2

[M]+

363.16898142

185.0

[M]-

363.17007858

185.0

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

510761-41-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe