CID 154699863

Ns00117589

Structural Information

Molecular Formula
C15H14O9
SMILES
C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC=CC2=O
InChI
InChI=1S/C15H14O9/c16-8-3-4-22-9-5-6(1-2-7(8)9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
InChIKey
OUHVBXUCPLMBNL-DKBOKBLXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxochromen-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.06378 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.071056 169.4
[M+Na]+ 361.052998 176.6
[M-H]- 337.056504 173.8
[M+NH4]+ 356.097603 178.4
[M+K]+ 377.026938 176.9
[M+H-H2O]+ 321.061040 162.1
[M+HCOO]- 383.061981 181.7
[M+CH3COO]- 397.077631 203.2
[M+Na-2H]- 359.038446 172.5
[M]+ 338.06323142 171.1
[M]- 338.06432858 171.1
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.