CID 131752070

Marasmal

Structural Information

Molecular Formula
C15H20O6
SMILES
CC1([C@@H](C[C@@H]([C@@]23C1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C
InChI
InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1
InChIKey
OLGMJXURWXVYKR-JAIRQZCISA-N
Compound name
(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

296.12598 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 163.1
[M+Na]+ 319.11520 171.5
[M-H]- 295.11870 166.0
[M+NH4]+ 314.15980 183.2
[M+K]+ 335.08914 168.9
[M+H-H2O]+ 279.12324 160.1
[M+HCOO]- 341.12418 174.7
[M+CH3COO]- 355.13983 197.4
[M+Na-2H]- 317.10065 165.7
[M]+ 296.12543 162.2
[M]- 296.12653 162.2
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.