CID 25243888

5'-hydroxy-rot-2'-enonate

Structural Information

Molecular Formula
C23H24O7
SMILES
C/C(=C/CC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)/CO
InChI
InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4-/t20-,21+/m1/s1
InChIKey
STQIAJVGXVCTSD-UKQHVQKXSA-N
Compound name
(6aS,12aS)-9-hydroxy-8-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

412.1522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15948 196.9
[M+Na]+ 435.14142 209.6
[M+NH4]+ 430.18602 202.9
[M+K]+ 451.11536 204.1
[M-H]- 411.14492 200.8
[M+Na-2H]- 433.12687 196.3
[M]+ 412.15165 199.8
[M]- 412.15275 199.8
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.