CID 154699624

Ns00117909

Structural Information

Molecular Formula
C26H23F3N4O9
SMILES
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)F
InChI
InChI=1S/C26H23F3N4O9/c27-8-1-2-15(13(28)3-8)33-7-12(25(40)42-26-20(37)18(35)19(36)21(41-26)24(38)39)17(34)9-4-14(29)23(31-22(9)33)32-5-10-11(6-32)16(10)30/h1-4,7,10-11,16,18-21,26,35-37H,5-6,30H2,(H,38,39)/t10-,11+,16?,18-,19-,20+,21-,26?/m0/s1
InChIKey
GTZVGNAECYGIIQ-VRAMAHGZSA-N
Compound name
(2S,3S,4S,5R)-6-[7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1417 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.148976 231.5
[M+Na]+ 615.130918 240.1
[M-H]- 591.134424 235.0
[M+NH4]+ 610.175523 225.7
[M+K]+ 631.104858 233.6
[M+H-H2O]+ 575.138960 221.6
[M+HCOO]- 637.139901 233.2
[M+CH3COO]- 651.155551 260.2
[M+Na-2H]- 613.116366 233.1
[M]+ 592.14115142 232.2
[M]- 592.14224858 232.2
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.