2489671-17-0 (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1[N+]3(C[C@@H]4CCCN[C@@H]4C3)[O-])F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C21H24FN3O5/c1-30-20-17-13(19(26)14(21(27)28)8-24(17)12-4-5-12)7-15(22)18(20)25(29)9-11-3-2-6-23-16(11)10-25/h7-8,11-12,16,23H,2-6,9-10H2,1H3,(H,27,28)/t11-,16+,25?/m0/s1

InChIKey

YQEZLOXXVOJJOX-LMPYGXCMSA-N

Compound name

7-[(4aS,7aS)-6-oxido-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-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]+	418.177276	194.9
[M+Na]+	440.159218	202.5
[M-H]-	416.162724	197.3
[M+NH4]+	435.203823	199.7
[M+K]+	456.133158	190.1
[M+H-H2O]+	400.167260	190.4
[M+HCOO]-	462.168201	201.9
[M+CH3COO]-	476.183851	213.8
[M+Na-2H]-	438.144666	195.1
[M]+	417.16945142	190.6
[M]-	417.17054858	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

194.9

[M+Na]+

440.159218

202.5

[M-H]-

416.162724

197.3

[M+NH4]+

435.203823

199.7

[M+K]+

456.133158

190.1

[M+H-H2O]+

400.167260

190.4

[M+HCOO]-

462.168201

201.9

[M+CH3COO]-

476.183851

213.8

[M+Na-2H]-

438.144666

195.1

[M]+

417.16945142

190.6

[M]-

417.17054858

190.6

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

2489671-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe