CID 154699898

Ns00117622

Structural Information

Molecular Formula
C22H19F3N2O9
SMILES
CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)N)F)NO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F
InChI
InChI=1S/C22H19F3N2O9/c1-6-13(24)15(27-36-22-18(31)16(29)17(30)20(35-22)21(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1
InChIKey
QEXKIRZJZBQQPU-DCIOMXRHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4-oxochromen-5-yl]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.10425 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.11153 222.6
[M+Na]+ 535.09347 230.8
[M-H]- 511.09697 226.6
[M+NH4]+ 530.13807 224.0
[M+K]+ 551.06741 229.7
[M+H-H2O]+ 495.10151 210.0
[M+HCOO]- 557.10245 231.0
[M+CH3COO]- 571.11810 249.0
[M+Na-2H]- 533.07892 217.8
[M]+ 512.10370 221.2
[M]- 512.10480 221.2
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.