CID 154699973

Ns00117689

Structural Information

Molecular Formula
C20H17ClF3NO10
SMILES
C1CC1(C#C[C@]2(C3=C(C(=CC(=C3)Cl)O)NC(=O)O2)C(F)(F)F)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C20H17ClF3NO10/c21-7-5-8-10(9(26)6-7)25-17(32)35-19(8,20(22,23)24)4-3-18(1-2-18)34-16-13(29)11(27)12(28)14(33-16)15(30)31/h5-6,11-14,16,26-29H,1-2H2,(H,25,32)(H,30,31)/t11-,12-,13+,14-,16?,19-/m0/s1
InChIKey
SUVBXWXDHXJMOP-XNSSWWKFSA-N
Compound name
(2S,3S,4S,5R)-6-[1-[2-[(4S)-6-chloro-8-hydroxy-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]ethynyl]cyclopropyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0493 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.05658 204.8
[M+Na]+ 546.03852 211.0
[M+NH4]+ 541.08312 204.5
[M+K]+ 562.01246 206.2
[M-H]- 522.04202 199.8
[M+Na-2H]- 544.02397 203.0
[M]+ 523.04875 204.3
[M]- 523.04985 204.3
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.