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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.138346	160.4
[M+Na]+	303.120288	168.5
[M-H]-	279.123794	164.4
[M+NH4]+	298.164893	181.7
[M+K]+	319.094228	166.0
[M+H-H2O]+	263.128330	156.8
[M+HCOO]-	325.129271	173.5
[M+CH3COO]-	339.144921	195.8
[M+Na-2H]-	301.105736	163.5
[M]+	280.13052142	159.2
[M]-	280.13161858	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.