510762-06-8 (C21H25N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H25N5O2/c1-3-25-17(22)15(20(27)23-14-9-5-4-6-10-14)12-16-19(25)24-18-13(2)8-7-11-26(18)21(16)28/h7-8,11-12,14,22H,3-6,9-10H2,1-2H3,(H,23,27)

InChIKey

SQHWNJZMMIIRJO-UHFFFAOYSA-N

Compound name

N-cyclohexyl-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]+	380.208116	192.5
[M+Na]+	402.190058	200.6
[M-H]-	378.193564	196.9
[M+NH4]+	397.234663	201.7
[M+K]+	418.163998	193.5
[M+H-H2O]+	362.198100	181.1
[M+HCOO]-	424.199041	208.5
[M+CH3COO]-	438.214691	200.8
[M+Na-2H]-	400.175506	196.8
[M]+	379.20029142	191.0
[M]-	379.20138858	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.208116

192.5

[M+Na]+

402.190058

200.6

[M-H]-

378.193564

196.9

[M+NH4]+

397.234663

201.7

[M+K]+

418.163998

193.5

[M+H-H2O]+

362.198100

181.1

[M+HCOO]-

424.199041

208.5

[M+CH3COO]-

438.214691

200.8

[M+Na-2H]-

400.175506

196.8

[M]+

379.20029142

191.0

[M]-

379.20138858

191.0

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

510762-06-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe