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]+ 375.10744 182.4
[M+Na]+ 397.08938 186.5
[M-H]- 373.09288 187.5
[M+NH4]+ 392.13398 189.4
[M+K]+ 413.06332 185.2
[M+H-H2O]+ 357.09742 173.8
[M+HCOO]- 419.09836 194.8
[M+CH3COO]- 433.11401 209.7
[M+Na-2H]- 395.07483 181.2
[M]+ 374.09961 180.6
[M]- 374.10071 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.