CID 122233728

(4ar,5r,8r,8ar,9s)-5,8,9-trihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4ah-benzo[f]benzofuran-4-one

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3([C@@H]2O)C)O)(C)O
InChI
InChI=1S/C15H20O5/c1-7-6-20-11-9(7)10(17)12-14(2,19)5-4-8(16)15(12,3)13(11)18/h6,8,12-13,16,18-19H,4-5H2,1-3H3/t8-,12+,13-,14-,15+/m1/s1
InChIKey
KZDDJMLNHXQEAC-AUEVYABPSA-N
Compound name
(4aR,5R,8R,8aR,9S)-5,8,9-trihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 160.4
[M+Na]+ 303.12029 170.2
[M-H]- 279.12379 163.1
[M+NH4]+ 298.16489 181.9
[M+K]+ 319.09423 167.1
[M+H-H2O]+ 263.12833 157.5
[M+HCOO]- 325.12927 172.9
[M+CH3COO]- 339.14492 195.3
[M+Na-2H]- 301.10574 164.0
[M]+ 280.13052 160.2
[M]- 280.13162 160.2
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.