PubChemLite - H6ry8hr9lm (C19H21F2N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]([C@@H](C3)N)CF)F)C(=O)C(=CN2C4CC4)C(=O)O

InChI

InChI=1S/C19H21F2N3O4/c1-28-18-15-11(17(25)12(19(26)27)7-24(15)10-2-3-10)4-13(21)16(18)23-6-9(5-20)14(22)8-23/h4,7,9-10,14H,2-3,5-6,8,22H2,1H3,(H,26,27)/t9-,14+/m0/s1

InChIKey

XGZPDXTUAWRGLD-LKFCYVNXSA-N

Compound name

7-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-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]+	394.15730	188.8
[M+Na]+	416.13924	199.5
[M-H]-	392.14274	193.7
[M+NH4]+	411.18384	195.0
[M+K]+	432.11318	191.6
[M+H-H2O]+	376.14728	179.5
[M+HCOO]-	438.14822	203.3
[M+CH3COO]-	452.16387	225.9
[M+Na-2H]-	414.12469	184.5
[M]+	393.14947	190.0
[M]-	393.15057	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15730

188.8

[M+Na]+

416.13924

199.5

[M-H]-

392.14274

193.7

[M+NH4]+

411.18384

195.0

[M+K]+

432.11318

191.6

[M+H-H2O]+

376.14728

179.5

[M+HCOO]-

438.14822

203.3

[M+CH3COO]-

452.16387

225.9

[M+Na-2H]-

414.12469

184.5

[M]+

393.14947

190.0

[M]-

393.15057

190.0

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

H6ry8hr9lm

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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