PubChemLite - Alatrofloxacin (C26H25F3N6O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N

InChI

InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20?/m0/s1

InChIKey

UUZPPAMZDFLUHD-LZGARRQBSA-N

Compound name

7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-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]+	559.19112	217.5
[M+Na]+	581.17306	223.2
[M+NH4]+	576.21766	218.1
[M+K]+	597.14700	225.0
[M-H]-	557.17656	221.5
[M+Na-2H]-	579.15851	218.3
[M]+	558.18329	219.5
[M]-	558.18439	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.19112

217.5

[M+Na]+

581.17306

223.2

[M+NH4]+

576.21766

218.1

[M+K]+

597.14700

225.0

[M-H]-

557.17656

221.5

[M+Na-2H]-

579.15851

218.3

[M]+

558.18329

219.5

[M]-

558.18439

219.5

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

Alatrofloxacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe