CID 101297678

3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C23H22O11
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C23H22O11/c1-29-15-5-11-14(6-17(15)33-23-22(28)21(27)20(26)18(7-24)34-23)30-8-12(19(11)25)10-2-3-13-16(4-10)32-9-31-13/h2-6,8,18,20-24,26-28H,7,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKey
CJHLOIVYCZZNBR-DODNOZFWSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1162 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.12348 206.1
[M+Na]+ 497.10542 213.0
[M-H]- 473.10892 216.1
[M+NH4]+ 492.15002 209.5
[M+K]+ 513.07936 215.6
[M+H-H2O]+ 457.11346 198.5
[M+HCOO]- 519.11440 214.6
[M+CH3COO]- 533.13005 214.3
[M+Na-2H]- 495.09087 207.0
[M]+ 474.11565 212.8
[M]- 474.11675 212.8
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.