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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 157.2
[M+Na]+ 273.14611 164.4
[M-H]- 249.14961 161.2
[M+NH4]+ 268.19071 180.4
[M+K]+ 289.12005 161.6
[M+H-H2O]+ 233.15415 152.7
[M+HCOO]- 295.15509 171.1
[M+CH3COO]- 309.17074 191.8
[M+Na-2H]- 271.13156 161.5
[M]+ 250.15634 154.5
[M]- 250.15744 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.