510761-28-1 (C23H21N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NCC4=CC=CC=C4

InChI

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

InChIKey

AOUPIBQWBLZIPG-UHFFFAOYSA-N

Compound name

N-benzyl-6-imino-11-methyl-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]+	400.176806	198.8
[M+Na]+	422.158748	209.1
[M-H]-	398.162254	204.1
[M+NH4]+	417.203353	207.2
[M+K]+	438.132688	200.5
[M+H-H2O]+	382.166790	187.0
[M+HCOO]-	444.167731	218.4
[M+CH3COO]-	458.183381	207.7
[M+Na-2H]-	420.144196	205.0
[M]+	399.16898142	201.4
[M]-	399.17007858	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.176806

198.8

[M+Na]+

422.158748

209.1

[M-H]-

398.162254

204.1

[M+NH4]+

417.203353

207.2

[M+K]+

438.132688

200.5

[M+H-H2O]+

382.166790

187.0

[M+HCOO]-

444.167731

218.4

[M+CH3COO]-

458.183381

207.7

[M+Na-2H]-

420.144196

205.0

[M]+

399.16898142

201.4

[M]-

399.17007858

201.4

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

510761-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe