PubChemLite - 7-((4as,7as)-1,2,4a,5,7,7a-hexahydropyrrolo(3,4-b)pyridin-6-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-3h-quinoline-3-carboxylic acid (C20H21F2N3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F

InChI

InChI=1S/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1

InChIKey

WEXQOLCYKFJAJZ-ZUZCIYMTSA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6,8-difluoro-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]+	390.16238	193.9
[M+Na]+	412.14432	203.3
[M-H]-	388.14782	196.3
[M+NH4]+	407.18892	199.1
[M+K]+	428.11826	193.8
[M+H-H2O]+	372.15236	183.6
[M+HCOO]-	434.15330	201.6
[M+CH3COO]-	448.16895	200.4
[M+Na-2H]-	410.12977	189.6
[M]+	389.15455	189.8
[M]-	389.15565	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.16238

193.9

[M+Na]+

412.14432

203.3

[M-H]-

388.14782

196.3

[M+NH4]+

407.18892

199.1

[M+K]+

428.11826

193.8

[M+H-H2O]+

372.15236

183.6

[M+HCOO]-

434.15330

201.6

[M+CH3COO]-

448.16895

200.4

[M+Na-2H]-

410.12977

189.6

[M]+

389.15455

189.8

[M]-

389.15565

189.8

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

7-((4as,7as)-1,2,4a,5,7,7a-hexahydropyrrolo(3,4-b)pyridin-6-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-3h-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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