CID 5276271

(2s,3r,4s,5r)-5-acetamido-4-acetoxy-3-fluoro-2-(4-nitrophenoxy)-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C19H23FN2O12
SMILES
CC(=O)N[C@H]1[C@@H]([C@H]([C@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-])F)OC(=O)C
InChI
InChI=1S/C19H23FN2O12/c1-8(24)21-13-15(14(27)12(26)7-23)34-19(18(28)29,17(20)16(13)32-9(2)25)33-11-5-3-10(4-6-11)22(30)31/h3-6,12-17,23,26-27H,7H2,1-2H3,(H,21,24)(H,28,29)/t12-,13-,14-,15?,16+,17-,19+/m1/s1
InChIKey
GDABYYGDFIWOJK-ZCRGRQAUSA-N
Compound name
(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-3-fluoro-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1235 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13078 199.4
[M+Na]+ 513.11272 199.1
[M-H]- 489.11622 199.0
[M+NH4]+ 508.15732 206.4
[M+K]+ 529.08666 197.9
[M+H-H2O]+ 473.12076 196.1
[M+HCOO]- 535.12170 209.8
[M+CH3COO]- 549.13735 227.0
[M+Na-2H]- 511.09817 198.5
[M]+ 490.12295 197.6
[M]- 490.12405 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.