CID 454857

Mniopetal f

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1(CC[C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)C
InChI
InChI=1S/C15H20O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9-12,17-18H,4-6H2,1-2H3/t9-,10-,11+,12-,15-/m0/s1
InChIKey
DOHIWMLRTRMJIJ-HJHSNUOESA-N
Compound name
(3S,3aS,6aS,10S,10aR)-3,10-dihydroxy-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
1
Annotation Hits

1
References

0
Patents

280.13107 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 160.4
[M+Na]+ 303.12029 168.5
[M-H]- 279.12379 164.4
[M+NH4]+ 298.16489 181.7
[M+K]+ 319.09423 166.0
[M+H-H2O]+ 263.12833 156.8
[M+HCOO]- 325.12927 173.5
[M+CH3COO]- 339.14492 195.8
[M+Na-2H]- 301.10574 163.5
[M]+ 280.13052 159.2
[M]- 280.13162 159.2
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.