PubChemLite - Schembl4745793 (C25H22FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1N3CC(=O)N(C(=O)C3=C2O)CCC4=CC=CC=C4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C25H22FN3O4/c26-18-8-6-17(7-9-18)14-27-12-11-19-21(24(27)32)23(31)22-25(33)28(20(30)15-29(19)22)13-10-16-4-2-1-3-5-16/h1-9,31H,10-15H2

InChIKey

YYYWFLNOIZNLIG-UHFFFAOYSA-N

Compound name

5-[(4-fluorophenyl)methyl]-8-hydroxy-11-(2-phenylethyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10,12-trione

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]+	448.16670	210.4
[M+Na]+	470.14864	218.4
[M-H]-	446.15214	215.2
[M+NH4]+	465.19324	217.9
[M+K]+	486.12258	210.3
[M+H-H2O]+	430.15668	197.9
[M+HCOO]-	492.15762	220.7
[M+CH3COO]-	506.17327	217.1
[M+Na-2H]-	468.13409	206.9
[M]+	447.15887	208.2
[M]-	447.15997	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16670

210.4

[M+Na]+

470.14864

218.4

[M-H]-

446.15214

215.2

[M+NH4]+

465.19324

217.9

[M+K]+

486.12258

210.3

[M+H-H2O]+

430.15668

197.9

[M+HCOO]-

492.15762

220.7

[M+CH3COO]-

506.17327

217.1

[M+Na-2H]-

468.13409

206.9

[M]+

447.15887

208.2

[M]-

447.15997

208.2

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

Schembl4745793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe