PubChemLite - 617697-21-9 (C23H21N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

CCTRKQDIJHPILE-UHFFFAOYSA-N

Compound name

6-imino-2-oxo-N-(2-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]+	400.17681	197.4
[M+Na]+	422.15875	206.8
[M-H]-	398.16225	202.3
[M+NH4]+	417.20335	205.5
[M+K]+	438.13269	198.1
[M+H-H2O]+	382.16679	185.3
[M+HCOO]-	444.16773	217.1
[M+CH3COO]-	458.18338	206.0
[M+Na-2H]-	420.14420	204.4
[M]+	399.16898	199.5
[M]-	399.17008	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.17681

197.4

[M+Na]+

422.15875

206.8

[M-H]-

398.16225

202.3

[M+NH4]+

417.20335

205.5

[M+K]+

438.13269

198.1

[M+H-H2O]+

382.16679

185.3

[M+HCOO]-

444.16773

217.1

[M+CH3COO]-

458.18338

206.0

[M+Na-2H]-

420.14420

204.4

[M]+

399.16898

199.5

[M]-

399.17008

199.5

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

617697-21-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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