PubChemLite - Schembl14034164 (C21H22FN3O3)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CC2)N3C4=C(C(=C3C1=O)O)C(=O)N(CC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C21H22FN3O3/c1-2-23-12-21(8-9-21)25-15-7-10-24(11-13-3-5-14(22)6-4-13)19(27)16(15)18(26)17(25)20(23)28/h3-6,26H,2,7-12H2,1H3

InChIKey

DUDINJWAXOKISD-UHFFFAOYSA-N

Compound name

11-ethyl-5-[(4-fluorophenyl)methyl]-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-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	201.2
[M+Na]+	406.15374	212.4
[M-H]-	382.15724	205.4
[M+NH4]+	401.19834	209.8
[M+K]+	422.12768	204.0
[M+H-H2O]+	366.16178	191.4
[M+HCOO]-	428.16272	211.3
[M+CH3COO]-	442.17837	208.8
[M+Na-2H]-	404.13919	199.2
[M]+	383.16397	201.4
[M]-	383.16507	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17180

201.2

[M+Na]+

406.15374

212.4

[M-H]-

382.15724

205.4

[M+NH4]+

401.19834

209.8

[M+K]+

422.12768

204.0

[M+H-H2O]+

366.16178

191.4

[M+HCOO]-

428.16272

211.3

[M+CH3COO]-

442.17837

208.8

[M+Na-2H]-

404.13919

199.2

[M]+

383.16397

201.4

[M]-

383.16507

201.4

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

Schembl14034164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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