CID 125641

168286-98-4

Structural Information

Molecular Formula
C15H14O9
SMILES
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(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
PRYLPCLGPXGILY-DKBOKBLXSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

97
Patents

338.06378 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07106 170.9
[M+Na]+ 361.05300 181.8
[M+NH4]+ 356.09760 174.8
[M+K]+ 377.02694 180.5
[M-H]- 337.05650 173.3
[M+Na-2H]- 359.03845 171.8
[M]+ 338.06323 172.7
[M]- 338.06433 172.7
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