CID 154699616

Ns00117372

Structural Information

Molecular Formula
C21H21FO9
SMILES
C[C@H](C1=CC(=C(C=C1)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)F)C(=O)O
InChI
InChI=1S/C21H21FO9/c1-9(19(26)27)11-4-7-13(14(22)8-11)10-2-5-12(6-3-10)30-21-17(25)15(23)16(24)18(31-21)20(28)29/h2-9,15-18,21,23-25H,1H3,(H,26,27)(H,28,29)/t9-,15+,16+,17-,18+,21?/m1/s1
InChIKey
GKKZUATWZHUXDX-CPZYBKRKSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[4-[(1R)-1-carboxyethyl]-2-fluorophenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.11697 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12425 200.9
[M+Na]+ 459.10619 209.1
[M+NH4]+ 454.15079 202.3
[M+K]+ 475.08013 208.3
[M-H]- 435.10969 201.0
[M+Na-2H]- 457.09164 201.0
[M]+ 436.11642 201.4
[M]- 436.11752 201.4
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.