PubChemLite - Schembl4747470 (C21H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C21H22FN3O3/c1-12(2)15-11-24(10-13-4-6-14(22)7-5-13)20(27)16-17(15)25-9-8-23(3)21(28)18(25)19(16)26/h4-7,11-12,26H,8-10H2,1-3H3

InChIKey

OBMAAPPUVCUTMG-UHFFFAOYSA-N

Compound name

5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-propan-2-yl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

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]+	384.17180	193.5
[M+Na]+	406.15374	205.0
[M-H]-	382.15724	196.9
[M+NH4]+	401.19834	205.1
[M+K]+	422.12768	198.0
[M+H-H2O]+	366.16178	183.4
[M+HCOO]-	428.16272	207.2
[M+CH3COO]-	442.17837	203.0
[M+Na-2H]-	404.13919	191.8
[M]+	383.16397	195.9
[M]-	383.16507	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17180

193.5

[M+Na]+

406.15374

205.0

[M-H]-

382.15724

196.9

[M+NH4]+

401.19834

205.1

[M+K]+

422.12768

198.0

[M+H-H2O]+

366.16178

183.4

[M+HCOO]-

428.16272

207.2

[M+CH3COO]-

442.17837

203.0

[M+Na-2H]-

404.13919

191.8

[M]+

383.16397

195.9

[M]-

383.16507

195.9

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

Schembl4747470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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