PubChemLite - 510762-54-6 (C20H23N5O3)

Structural Information

Molecular Formula

SMILES

COCCN1C2=C(C=C(C1=N)C(=O)NC3CCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H23N5O3/c1-28-11-10-25-17(21)14(19(26)22-13-6-2-3-7-13)12-15-18(25)23-16-8-4-5-9-24(16)20(15)27/h4-5,8-9,12-13,21H,2-3,6-7,10-11H2,1H3,(H,22,26)

InChIKey

RWRROPCQOYRKGR-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-7-(2-methoxyethyl)-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]+	382.18736	188.5
[M+Na]+	404.16930	196.6
[M-H]-	380.17280	193.5
[M+NH4]+	399.21390	199.3
[M+K]+	420.14324	190.5
[M+H-H2O]+	364.17734	177.9
[M+HCOO]-	426.17828	207.5
[M+CH3COO]-	440.19393	197.7
[M+Na-2H]-	402.15475	192.4
[M]+	381.17953	190.0
[M]-	381.18063	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18736

188.5

[M+Na]+

404.16930

196.6

[M-H]-

380.17280

193.5

[M+NH4]+

399.21390

199.3

[M+K]+

420.14324

190.5

[M+H-H2O]+

364.17734

177.9

[M+HCOO]-

426.17828

207.5

[M+CH3COO]-

440.19393

197.7

[M+Na-2H]-

402.15475

192.4

[M]+

381.17953

190.0

[M]-

381.18063

190.0

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

510762-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe