510761-34-9 (C23H21N5O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC=C

InChI

InChI=1S/C23H21N5O2/c1-3-12-28-20(24)17(22(29)25-15(2)16-9-5-4-6-10-16)14-18-21(28)26-19-11-7-8-13-27(19)23(18)30/h3-11,13-15,24H,1,12H2,2H3,(H,25,29)

InChIKey

KOFMDVVOBPGWTF-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(1-phenylethyl)-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]+	400.176806	197.2
[M+Na]+	422.158748	206.3
[M-H]-	398.162254	202.2
[M+NH4]+	417.203353	205.3
[M+K]+	438.132688	198.3
[M+H-H2O]+	382.166790	185.5
[M+HCOO]-	444.167731	215.9
[M+CH3COO]-	458.183381	205.8
[M+Na-2H]-	420.144196	203.3
[M]+	399.16898142	198.8
[M]-	399.17007858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.176806

197.2

[M+Na]+

422.158748

206.3

[M-H]-

398.162254

202.2

[M+NH4]+

417.203353

205.3

[M+K]+

438.132688

198.3

[M+H-H2O]+

382.166790

185.5

[M+HCOO]-

444.167731

215.9

[M+CH3COO]-

458.183381

205.8

[M+Na-2H]-

420.144196

203.3

[M]+

399.16898142

198.8

[M]-

399.17007858

198.8

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

510761-34-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe