510762-09-1 (C20H23N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NC3CCCC3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C20H23N5O2/c1-3-24-16(21)14(19(26)22-13-8-4-5-9-13)11-15-18(24)23-17-12(2)7-6-10-25(17)20(15)27/h6-7,10-11,13,21H,3-5,8-9H2,1-2H3,(H,22,26)

InChIKey

CTNYJRWDBSJQAN-UHFFFAOYSA-N

Compound name

N-cyclopentyl-7-ethyl-6-imino-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]+	366.192456	187.6
[M+Na]+	388.174398	196.9
[M-H]-	364.177904	193.0
[M+NH4]+	383.219003	199.5
[M+K]+	404.148338	190.1
[M+H-H2O]+	348.182440	177.4
[M+HCOO]-	410.183381	206.4
[M+CH3COO]-	424.199031	197.3
[M+Na-2H]-	386.159846	190.4
[M]+	365.18463142	188.2
[M]-	365.18572858	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.192456

187.6

[M+Na]+

388.174398

196.9

[M-H]-

364.177904

193.0

[M+NH4]+

383.219003

199.5

[M+K]+

404.148338

190.1

[M+H-H2O]+

348.182440

177.4

[M+HCOO]-

410.183381

206.4

[M+CH3COO]-

424.199031

197.3

[M+Na-2H]-

386.159846

190.4

[M]+

365.18463142

188.2

[M]-

365.18572858

188.2

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

510762-09-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe