CID 168301722

3-carboxy-1-cyclopropyl-6-fluoro-7-(4-beta-d-glucopyranuronosyl-3,4-dihydropyrazin-1(2h)-yl)-4-oxo-1,4-dihydroquinoline

Structural Information

Molecular Formula
C23H24FN3O9
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(C=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)F)C(=O)O
InChI
InChI=1S/C23H24FN3O9/c24-13-7-11-14(27(10-1-2-10)9-12(16(11)28)22(32)33)8-15(13)25-3-5-26(6-4-25)21-19(31)17(29)18(30)20(36-21)23(34)35/h3,5,7-10,17-21,29-31H,1-2,4,6H2,(H,32,33)(H,34,35)/t17-,18-,19+,20-,21+/m0/s1
InChIKey
CWGBMWFHBQHVMG-JRSUCEMESA-N
Compound name
7-[4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydropyrazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.14966 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15694 217.0
[M+Na]+ 528.13888 223.7
[M-H]- 504.14238 220.1
[M+NH4]+ 523.18348 211.3
[M+K]+ 544.11282 218.4
[M+H-H2O]+ 488.14692 206.9
[M+HCOO]- 550.14786 218.8
[M+CH3COO]- 564.16351 239.3
[M+Na-2H]- 526.12433 211.2
[M]+ 505.14911 216.2
[M]- 505.15021 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.