CID 162882195

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

Structural Information

Molecular Formula
C24H24O12
SMILES
COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCO2
InChI
InChI=1S/C24H24O12/c1-30-13-5-17-16(33-9-34-17)3-10(13)12-8-32-14-6-18(15(31-2)4-11(14)20(12)26)35-24-23(29)22(28)21(27)19(7-25)36-24/h3-6,8,19,21-25,27-29H,7,9H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKey
SSMIVTVDYTUWPJ-PFKOEMKTSA-N
Compound name
6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-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

504.12677 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.13405 213.4
[M+Na]+ 527.11599 220.1
[M-H]- 503.11949 223.5
[M+NH4]+ 522.16059 215.6
[M+K]+ 543.08993 223.6
[M+H-H2O]+ 487.12403 205.5
[M+HCOO]- 549.12497 221.5
[M+CH3COO]- 563.14062 239.2
[M+Na-2H]- 525.10144 213.5
[M]+ 504.12622 222.2
[M]- 504.12732 222.2
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.