CID 3085261

Rothindin

Structural Information

Molecular Formula
C22H20O10
SMILES
C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1
InChIKey
GWACEFYEIOPAJV-MIUGBVLSSA-N
Compound name
3-(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
3
Annotation Hits

1
References

2
Patents

444.10565 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.112926 198.6
[M+Na]+ 467.094868 205.6
[M-H]- 443.098374 208.5
[M+NH4]+ 462.139473 203.2
[M+K]+ 483.068808 207.3
[M+H-H2O]+ 427.102910 191.3
[M+HCOO]- 489.103851 207.5
[M+CH3COO]- 503.119501 207.2
[M+Na-2H]- 465.080316 200.3
[M]+ 444.10510142 203.2
[M]- 444.10619858 203.2
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.