PubChemLite - Dk-507k (C20H21F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@H](C4(C3)CC4)N)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C20H21F2N3O4/c1-29-18-15-9(17(26)10(19(27)28)6-25(15)13-5-11(13)21)4-12(22)16(18)24-7-14(23)20(8-24)2-3-20/h4,6,11,13-14H,2-3,5,7-8,23H2,1H3,(H,27,28)/t11-,13+,14+/m0/s1

InChIKey

JYRHGXXQSIPDDP-IACUBPJLSA-N

Compound name

7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-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]+	406.15730	194.9
[M+Na]+	428.13924	204.5
[M-H]-	404.14274	200.8
[M+NH4]+	423.18384	197.0
[M+K]+	444.11318	197.8
[M+H-H2O]+	388.14728	188.5
[M+HCOO]-	450.14822	206.0
[M+CH3COO]-	464.16387	201.3
[M+Na-2H]-	426.12469	190.6
[M]+	405.14947	197.7
[M]-	405.15057	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.15730

194.9

[M+Na]+

428.13924

204.5

[M-H]-

404.14274

200.8

[M+NH4]+

423.18384

197.0

[M+K]+

444.11318

197.8

[M+H-H2O]+

388.14728

188.5

[M+HCOO]-

450.14822

206.0

[M+CH3COO]-

464.16387

201.3

[M+Na-2H]-

426.12469

190.6

[M]+

405.14947

197.7

[M]-

405.15057

197.7

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

Dk-507k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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