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]+ 339.07106 169.4
[M+Na]+ 361.05300 176.6
[M-H]- 337.05650 173.8
[M+NH4]+ 356.09760 178.4
[M+K]+ 377.02694 176.9
[M+H-H2O]+ 321.06104 162.1
[M+HCOO]- 383.06198 181.7
[M+CH3COO]- 397.07763 203.2
[M+Na-2H]- 359.03845 172.5
[M]+ 338.06323 171.1
[M]- 338.06433 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.