CID 90471461

3beta-hydroxydihydrocostunolide

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@@H]1[C@@H]2CC/C(=C\C[C@@H](/C(=C\[C@H]2OC1=O)/C)O)/C
InChI
InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5-,10-8-/t11-,12+,13+,14-/m1/s1
InChIKey
RLHPCSSGTQNSJN-DCOVWINISA-N
Compound name
(3R,3aS,6Z,9S,10Z,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

250.15689 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 154.2
[M+Na]+ 273.146108 162.2
[M-H]- 249.149614 155.9
[M+NH4]+ 268.190713 170.8
[M+K]+ 289.120048 160.9
[M+H-H2O]+ 233.154150 153.1
[M+HCOO]- 295.155091 171.2
[M+CH3COO]- 309.170741 190.4
[M+Na-2H]- 271.131556 154.2
[M]+ 250.15634142 151.4
[M]- 250.15743858 151.4
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.