370582-40-4 (C21H25N5O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,10,12H2,1-2H3,(H,23,27)

InChIKey

ILTIVSWYMRRPHU-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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	196.7
[M+Na]+	418.184958	205.5
[M-H]-	394.188464	202.6
[M+NH4]+	413.229563	206.0
[M+K]+	434.158898	200.1
[M+H-H2O]+	378.193000	186.2
[M+HCOO]-	440.193941	214.3
[M+CH3COO]-	454.209591	205.7
[M+Na-2H]-	416.170406	199.3
[M]+	395.19519142	199.5
[M]-	395.19628858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.203016

196.7

[M+Na]+

418.184958

205.5

[M-H]-

394.188464

202.6

[M+NH4]+

413.229563

206.0

[M+K]+

434.158898

200.1

[M+H-H2O]+

378.193000

186.2

[M+HCOO]-

440.193941

214.3

[M+CH3COO]-

454.209591

205.7

[M+Na-2H]-

416.170406

199.3

[M]+

395.19519142

199.5

[M]-

395.19628858

199.5

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

370582-40-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe