PubChemLite - 487023-33-6 (C22H21N5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C1=N)C(=O)NCCC3=CC=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H21N5O2/c1-2-26-19(23)16(21(28)24-12-11-15-8-4-3-5-9-15)14-17-20(26)25-18-10-6-7-13-27(18)22(17)29/h3-10,13-14,23H,2,11-12H2,1H3,(H,24,28)

InChIKey

VAAFMYPMHCQRML-UHFFFAOYSA-N

Compound name

7-ethyl-6-imino-2-oxo-N-(2-phenylethyl)-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]+	388.17681	192.8
[M+Na]+	410.15875	209.2
[M+NH4]+	405.20335	198.9
[M+K]+	426.13269	200.4
[M-H]-	386.16225	197.6
[M+Na-2H]-	408.14420	201.1
[M]+	387.16898	196.4
[M]-	387.17008	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.17681

192.8

[M+Na]+

410.15875

209.2

[M+NH4]+

405.20335

198.9

[M+K]+

426.13269

200.4

[M-H]-

386.16225

197.6

[M+Na-2H]-

408.14420

201.1

[M]+

387.16898

196.4

[M]-

387.17008

196.4

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

487023-33-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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