CID 70500973

Schembl11038699

Structural Information

Molecular Formula
C19H18O8
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H18O8/c20-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-9,14-17,19,21-23H,(H,24,25)/t14-,15-,16+,17-,19?/m0/s1
InChIKey
FZCXIQKUSIIMMV-OOHXRKOZSA-N
Compound name
(2S,3S,4S,5R)-6-(4-benzoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

374.10016 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.107436 182.4
[M+Na]+ 397.089378 186.5
[M-H]- 373.092884 187.5
[M+NH4]+ 392.133983 189.4
[M+K]+ 413.063318 185.2
[M+H-H2O]+ 357.097420 173.8
[M+HCOO]- 419.098361 194.8
[M+CH3COO]- 433.114011 209.7
[M+Na-2H]- 395.074826 181.2
[M]+ 374.09961142 180.6
[M]- 374.10070858 180.6
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

patents stripe