CID 154699610

Ns00117366

Structural Information

Molecular Formula
C21H21ClFNO8
SMILES
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
GEVZOJTWMGGTTK-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.09396 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.10124 206.7
[M+Na]+ 492.08318 216.1
[M+NH4]+ 487.12778 209.0
[M+K]+ 508.05712 213.5
[M-H]- 468.08668 208.3
[M+Na-2H]- 490.06863 207.7
[M]+ 469.09341 208.2
[M]- 469.09451 208.2
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.