7-[(7ar)-4a-hydroxy-2,3,4,5,7,7a-hexahydro-1h-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4C(C3)(CCCN4)O)F)C(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C21H24FN3O5/c1-30-19-16-12(18(26)13(20(27)28)8-25(16)11-3-4-11)7-14(22)17(19)24-9-15-21(29,10-24)5-2-6-23-15/h7-8,11,15,23,29H,2-6,9-10H2,1H3,(H,27,28)/t15-,21?/m1/s1

InChIKey

CVGWIDJGYWMWFK-RBFZIWAESA-N

Compound name

7-[(7aR)-4a-hydroxy-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-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	201.3
[M+Na]+	440.159218	210.2
[M-H]-	416.162724	203.9
[M+NH4]+	435.203823	206.5
[M+K]+	456.133158	202.6
[M+H-H2O]+	400.167260	192.9
[M+HCOO]-	462.168201	208.0
[M+CH3COO]-	476.183851	207.5
[M+Na-2H]-	438.144666	198.4
[M]+	417.16945142	200.3
[M]-	417.17054858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

201.3

[M+Na]+

440.159218

210.2

[M-H]-

416.162724

203.9

[M+NH4]+

435.203823

206.5

[M+K]+

456.133158

202.6

[M+H-H2O]+

400.167260

192.9

[M+HCOO]-

462.168201

208.0

[M+CH3COO]-

476.183851

207.5

[M+Na-2H]-

438.144666

198.4

[M]+

417.16945142

200.3

[M]-

417.17054858

200.3

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

7-[(7ar)-4a-hydroxy-2,3,4,5,7,7a-hexahydro-1h-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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