PubChemLite - Dq-113 (C21H23F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C(=C1N3C[C@@H]([C@@H](C3)F)C4(CC4)N)F)N)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O

InChI

InChI=1S/C21H23F3N4O3/c1-8-17-14(19(29)9(20(30)31)5-28(17)13-4-11(13)22)16(25)15(24)18(8)27-6-10(12(23)7-27)21(26)2-3-21/h5,10-13H,2-4,6-7,25-26H2,1H3,(H,30,31)/t10-,11-,12+,13+/m0/s1

InChIKey

QEYBPFUVEMVIQD-WUHRBBMRSA-N

Compound name

5-amino-7-[(3R,4S)-3-(1-aminocyclopropyl)-4-fluoropyrrolidin-1-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]+	437.17948	193.0
[M+Na]+	459.16142	202.6
[M-H]-	435.16492	198.5
[M+NH4]+	454.20602	193.8
[M+K]+	475.13536	194.6
[M+H-H2O]+	419.16946	186.6
[M+HCOO]-	481.17040	203.6
[M+CH3COO]-	495.18605	198.9
[M+Na-2H]-	457.14687	186.8
[M]+	436.17165	193.3
[M]-	436.17275	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.17948

193.0

[M+Na]+

459.16142

202.6

[M-H]-

435.16492

198.5

[M+NH4]+

454.20602

193.8

[M+K]+

475.13536

194.6

[M+H-H2O]+

419.16946

186.6

[M+HCOO]-

481.17040

203.6

[M+CH3COO]-

495.18605

198.9

[M+Na-2H]-

457.14687

186.8

[M]+

436.17165

193.3

[M]-

436.17275

193.3

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

Dq-113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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