CID 171120582

Mirabijalone a

Structural Information

Molecular Formula
C19H18O7
SMILES
CC1=C(C2=C(C(=C1OC)C)OC3COC4=C([C@@]3(C2=O)O)C=CC=C4O)O
InChI
InChI=1S/C19H18O7/c1-8-14(21)13-16(9(2)15(8)24-3)26-12-7-25-17-10(5-4-6-11(17)20)19(12,23)18(13)22/h4-6,12,20-21,23H,7H2,1-3H3/t12?,19-/m1/s1
InChIKey
QJXFVFPOYZLTLU-FKWGRNQDSA-N
Compound name
(12aR)-4,11,12a-trihydroxy-9-methoxy-8,10-dimethyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10526 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11254 180.0
[M+Na]+ 381.09448 190.5
[M-H]- 357.09798 184.8
[M+NH4]+ 376.13908 193.9
[M+K]+ 397.06842 189.3
[M+H-H2O]+ 341.10252 172.9
[M+HCOO]- 403.10346 190.5
[M+CH3COO]- 417.11911 214.0
[M+Na-2H]- 379.07993 185.7
[M]+ 358.10471 184.5
[M]- 358.10581 184.5
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.