510761-38-3 (C21H23N5O2)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NC3CCCCC3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H23N5O2/c1-2-11-26-18(22)15(20(27)23-14-8-4-3-5-9-14)13-16-19(26)24-17-10-6-7-12-25(17)21(16)28/h2,6-7,10,12-14,22H,1,3-5,8-9,11H2,(H,23,27)

InChIKey

RWIFTEZDLNALKG-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-2-oxo-7-prop-2-enyl-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]+	378.192456	190.1
[M+Na]+	400.174398	197.5
[M-H]-	376.177904	194.1
[M+NH4]+	395.219003	199.0
[M+K]+	416.148338	189.8
[M+H-H2O]+	360.182440	178.5
[M+HCOO]-	422.183381	206.4
[M+CH3COO]-	436.199031	198.2
[M+Na-2H]-	398.159846	195.3
[M]+	377.18463142	187.5
[M]-	377.18572858	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.192456

190.1

[M+Na]+

400.174398

197.5

[M-H]-

376.177904

194.1

[M+NH4]+

395.219003

199.0

[M+K]+

416.148338

189.8

[M+H-H2O]+

360.182440

178.5

[M+HCOO]-

422.183381

206.4

[M+CH3COO]-

436.199031

198.2

[M+Na-2H]-

398.159846

195.3

[M]+

377.18463142

187.5

[M]-

377.18572858

187.5

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

510761-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe