PubChemLite - 1356918-39-2 (C21H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC(=C1N3C[C@@]4(CCC[C@@]4(C3)F)N)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C21H22F3N3O3/c1-10-16-11(18(28)12(19(29)30)7-27(16)15-6-13(15)22)5-14(23)17(10)26-8-20(24)3-2-4-21(20,25)9-26/h5,7,13,15H,2-4,6,8-9,25H2,1H3,(H,29,30)/t13-,15+,20-,21+/m0/s1

InChIKey

JMXNWTLVUUGTDR-UTQQSMSJSA-N

Compound name

7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-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]+	422.16860	191.0
[M+Na]+	444.15054	203.0
[M-H]-	420.15404	195.8
[M+NH4]+	439.19514	202.5
[M+K]+	460.12448	195.1
[M+H-H2O]+	404.15858	183.6
[M+HCOO]-	466.15952	201.9
[M+CH3COO]-	480.17517	199.6
[M+Na-2H]-	442.13599	187.1
[M]+	421.16077	190.0
[M]-	421.16187	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.16860

191.0

[M+Na]+

444.15054

203.0

[M-H]-

420.15404

195.8

[M+NH4]+

439.19514

202.5

[M+K]+

460.12448

195.1

[M+H-H2O]+

404.15858

183.6

[M+HCOO]-

466.15952

201.9

[M+CH3COO]-

480.17517

199.6

[M+Na-2H]-

442.13599

187.1

[M]+

421.16077

190.0

[M]-

421.16187

190.0

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

1356918-39-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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