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 196.6
[M+Na]+ 435.14142 203.5
[M-H]- 411.14492 201.1
[M+NH4]+ 430.18602 206.3
[M+K]+ 451.11536 202.0
[M+H-H2O]+ 395.14946 188.1
[M+HCOO]- 457.15040 206.4
[M+CH3COO]- 471.16605 226.4
[M+Na-2H]- 433.12687 198.7
[M]+ 412.15165 201.4
[M]- 412.15275 201.4
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.