CID 154700108

Ns00117817

Structural Information

Molecular Formula
C21H18O9
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H18O9/c22-11-9-14(10-5-2-1-3-6-10)28-12-7-4-8-13(15(11)12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
YFZHQAJHLAMKEF-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.0951 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 192.8
[M+Na]+ 437.08432 205.7
[M+NH4]+ 432.12892 196.9
[M+K]+ 453.05826 202.7
[M-H]- 413.08782 198.2
[M+Na-2H]- 435.06977 196.0
[M]+ 414.09455 195.9
[M]- 414.09565 195.9
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.