CID 132519289

Chebi:231784

Structural Information

Molecular Formula
C15H22O5
SMILES
C[C@@]1(CCC[C@]2([C@H]1[C@@H](CC3=C2COC3=O)O)CO)CO
InChI
InChI=1S/C15H22O5/c1-14(7-16)3-2-4-15(8-17)10-6-20-13(19)9(10)5-11(18)12(14)15/h11-12,16-18H,2-8H2,1H3/t11-,12+,14-,15+/m1/s1
InChIKey
HNUDWMWACNXTIF-OSRDXIQISA-N
Compound name
(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 163.3
[M+Na]+ 305.13595 170.3
[M-H]- 281.13945 164.8
[M+NH4]+ 300.18055 184.0
[M+K]+ 321.10989 167.2
[M+H-H2O]+ 265.14399 159.8
[M+HCOO]- 327.14493 174.4
[M+CH3COO]- 341.16058 193.0
[M+Na-2H]- 303.12140 167.0
[M]+ 282.14618 160.7
[M]- 282.14728 160.7
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.