371924-01-5 (C23H21N5O2)

Structural Information

Molecular Formula

SMILES

C=CCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCC4=CC=CC=C4

InChI

InChI=1S/C23H21N5O2/c1-2-12-25-22(29)17-15-18-21(26-19-10-6-7-13-27(19)23(18)30)28(20(17)24)14-11-16-8-4-3-5-9-16/h2-10,13,15,24H,1,11-12,14H2,(H,25,29)

InChIKey

IICAGGNFZFDGBC-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-7-(2-phenylethyl)-N-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	197.4
[M+Na]+	422.158748	206.8
[M-H]-	398.162254	202.3
[M+NH4]+	417.203353	205.5
[M+K]+	438.132688	198.1
[M+H-H2O]+	382.166790	185.3
[M+HCOO]-	444.167731	217.1
[M+CH3COO]-	458.183381	206.0
[M+Na-2H]-	420.144196	204.4
[M]+	399.16898142	199.5
[M]-	399.17007858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.176806

197.4

[M+Na]+

422.158748

206.8

[M-H]-

398.162254

202.3

[M+NH4]+

417.203353

205.5

[M+K]+

438.132688

198.1

[M+H-H2O]+

382.166790

185.3

[M+HCOO]-

444.167731

217.1

[M+CH3COO]-

458.183381

206.0

[M+Na-2H]-

420.144196

204.4

[M]+

399.16898142

199.5

[M]-

399.17007858

199.5

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

371924-01-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe