CID 101365434

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

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=C(C=C2C(=C1O)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/C23H22O12/c1-30-22-14(34-23-21(29)20(28)18(26)15(6-24)35-23)5-13-16(19(22)27)17(25)10(7-31-13)9-2-3-11-12(4-9)33-8-32-11/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3/t15-,18+,20+,21-,23-/m1/s1
InChIKey
BTJRGZAHDXFZLW-SCOKAQRDSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5R,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

490.1111 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 209.4
[M+Na]+ 513.10032 216.0
[M-H]- 489.10382 218.4
[M+NH4]+ 508.14492 211.5
[M+K]+ 529.07426 219.1
[M+H-H2O]+ 473.10836 201.8
[M+HCOO]- 535.10930 216.4
[M+CH3COO]- 549.12495 235.0
[M+Na-2H]- 511.08577 209.6
[M]+ 490.11055 216.3
[M]- 490.11165 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.