PubChemLite - Dv 7751a (C20H22FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4C[C@H](C5(C4)CCC5)N)F)C(=O)O

InChI

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

InChIKey

UGGPRXAHUOKTKV-IINYFYTJSA-N

Compound name

(2S)-6-[(8S)-8-amino-6-azaspiro[3.4]octan-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	192.6
[M+Na]+	410.14864	199.1
[M-H]-	386.15214	197.2
[M+NH4]+	405.19324	198.9
[M+K]+	426.12258	198.2
[M+H-H2O]+	370.15668	178.2
[M+HCOO]-	432.15762	201.4
[M+CH3COO]-	446.17327	200.2
[M+Na-2H]-	408.13409	190.9
[M]+	387.15887	198.5
[M]-	387.15997	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16670

192.6

[M+Na]+

410.14864

199.1

[M-H]-

386.15214

197.2

[M+NH4]+

405.19324

198.9

[M+K]+

426.12258

198.2

[M+H-H2O]+

370.15668

178.2

[M+HCOO]-

432.15762

201.4

[M+CH3COO]-

446.17327

200.2

[M+Na-2H]-

408.13409

190.9

[M]+

387.15887

198.5

[M]-

387.15997

198.5

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

Dv 7751a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe