PubChemLite - Schembl4743403 (C21H22FN3O3)

Structural Information

Molecular Formula

SMILES

CC1CN2C3=C(C(=C2C(=O)N1C4CC4)O)C(=O)N(CC3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C21H22FN3O3/c1-12-10-24-16-8-9-23(11-13-2-4-14(22)5-3-13)20(27)17(16)19(26)18(24)21(28)25(12)15-6-7-15/h2-5,12,15,26H,6-11H2,1H3

InChIKey

BXPAKMXIKPCDKS-UHFFFAOYSA-N

Compound name

11-cyclopropyl-5-[(4-fluorophenyl)methyl]-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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	199.7
[M+Na]+	406.15374	210.3
[M-H]-	382.15724	204.8
[M+NH4]+	401.19834	206.1
[M+K]+	422.12768	201.2
[M+H-H2O]+	366.16178	189.7
[M+HCOO]-	428.16272	210.2
[M+CH3COO]-	442.17837	207.2
[M+Na-2H]-	404.13919	195.7
[M]+	383.16397	199.3
[M]-	383.16507	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17180

199.7

[M+Na]+

406.15374

210.3

[M-H]-

382.15724

204.8

[M+NH4]+

401.19834

206.1

[M+K]+

422.12768

201.2

[M+H-H2O]+

366.16178

189.7

[M+HCOO]-

428.16272

210.2

[M+CH3COO]-

442.17837

207.2

[M+Na-2H]-

404.13919

195.7

[M]+

383.16397

199.3

[M]-

383.16507

199.3

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

Schembl4743403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe