CID 118753161

Chembl3526805

Structural Information

Molecular Formula
C23H20O12
SMILES
COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C23H20O12/c1-30-20-14-12(6-13-19(20)33-8-32-13)31-7-11(15(14)24)9-2-4-10(5-3-9)34-23-18(27)16(25)17(26)21(35-23)22(28)29/h2-7,16-18,21,23,25-27H,8H2,1H3,(H,28,29)/t16-,17-,18+,21-,23+/m0/s1
InChIKey
FESPZFPAJCTMLG-USFRMQJTSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(9-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.0955 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.10278 207.8
[M+Na]+ 511.08472 219.0
[M+NH4]+ 506.12932 210.4
[M+K]+ 527.05866 220.3
[M-H]- 487.08822 214.5
[M+Na-2H]- 509.07017 206.2
[M]+ 488.09495 211.0
[M]- 488.09605 211.0
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.