PubChemLite - Chembl320517 (C20H22FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C[C@@H]5CCCN[C@@H]5C4)F)C(=O)O

InChI

InChI=1S/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/t10-,11-,15+/m0/s1

InChIKey

SIZJCSXJGWUWFD-ZIBATOQPSA-N

Compound name

(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

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]+	388.16670	192.3
[M+Na]+	410.14864	198.9
[M-H]-	386.15214	193.1
[M+NH4]+	405.19324	201.8
[M+K]+	426.12258	193.4
[M+H-H2O]+	370.15668	182.0
[M+HCOO]-	432.15762	196.4
[M+CH3COO]-	446.17327	198.8
[M+Na-2H]-	408.13409	190.1
[M]+	387.15887	187.7
[M]-	387.15997	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16670

192.3

[M+Na]+

410.14864

198.9

[M-H]-

386.15214

193.1

[M+NH4]+

405.19324

201.8

[M+K]+

426.12258

193.4

[M+H-H2O]+

370.15668

182.0

[M+HCOO]-

432.15762

196.4

[M+CH3COO]-

446.17327

198.8

[M+Na-2H]-

408.13409

190.1

[M]+

387.15887

187.7

[M]-

387.15997

187.7

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

Chembl320517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe