CID 6708539

Schembl752363

Structural Information

Molecular Formula
C23H24O6
SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C
InChI
InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1
InChIKey
GBVCHRDRVDOMQV-RTWAWAEBSA-N
Compound name
(6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

39
Patents

396.1573 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 194.0
[M+Na]+ 419.14652 201.7
[M-H]- 395.15002 199.9
[M+NH4]+ 414.19112 205.2
[M+K]+ 435.12046 200.0
[M+H-H2O]+ 379.15456 185.5
[M+HCOO]- 441.15550 205.2
[M+CH3COO]- 455.17115 226.0
[M+Na-2H]- 417.13197 196.2
[M]+ 396.15675 199.1
[M]- 396.15785 199.1
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.