510762-55-7 (C21H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NC4CCCC4

InChI

InChI=1S/C21H25N5O3/c1-13-6-5-9-26-18(13)24-19-16(21(26)28)12-15(17(22)25(19)10-11-29-2)20(27)23-14-7-3-4-8-14/h5-6,9,12,14,22H,3-4,7-8,10-11H2,1-2H3,(H,23,27)

InChIKey

CYHHNVSXQOPLRU-UHFFFAOYSA-N

Compound name

N-cyclopentyl-6-imino-7-(2-methoxyethyl)-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]+	396.203016	194.2
[M+Na]+	418.184958	202.7
[M-H]-	394.188464	199.5
[M+NH4]+	413.229563	204.7
[M+K]+	434.158898	196.5
[M+H-H2O]+	378.193000	183.7
[M+HCOO]-	440.193941	212.8
[M+CH3COO]-	454.209591	203.3
[M+Na-2H]-	416.170406	196.8
[M]+	395.19519142	196.5
[M]-	395.19628858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.203016

194.2

[M+Na]+

418.184958

202.7

[M-H]-

394.188464

199.5

[M+NH4]+

413.229563

204.7

[M+K]+

434.158898

196.5

[M+H-H2O]+

378.193000

183.7

[M+HCOO]-

440.193941

212.8

[M+CH3COO]-

454.209591

203.3

[M+Na-2H]-

416.170406

196.8

[M]+

395.19519142

196.5

[M]-

395.19628858

196.5

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

510762-55-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe