CID 57509385

Proversilin a

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

C[C@@]1(CCC[C@]2([C@H]1CCC3=C2COC3=O)C)CO

InChI

InChI=1S/C15H22O3/c1-14(9-16)6-3-7-15(2)11-8-18-13(17)10(11)4-5-12(14)15/h12,16H,3-9H2,1-2H3/t12-,14+,15+/m0/s1

InChIKey

HKSUEWCITJADGL-NWANDNLSSA-N

Compound name

(5aR,6S,9aS)-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.15689 Da
Monoisotopic Mass: 2.4
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]+	251.164166	157.2
[M+Na]+	273.146108	164.4
[M-H]-	249.149614	161.2
[M+NH4]+	268.190713	180.4
[M+K]+	289.120048	161.6
[M+H-H2O]+	233.154150	152.7
[M+HCOO]-	295.155091	171.1
[M+CH3COO]-	309.170741	191.8
[M+Na-2H]-	271.131556	161.5
[M]+	250.15634142	154.5
[M]-	250.15743858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.