CID 168010251

Stigolone

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=O)C[C@@]2([C@@H]1C[C@@H]([C@H]([C@H]2O)O)C(=C)C)C
InChI
InChI=1S/C15H22O3/c1-8(2)11-6-12-9(3)5-10(16)7-15(12,4)14(18)13(11)17/h5,11-14,17-18H,1,6-7H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKey
CNSUTHNYYDBCKA-KJWHEZOQSA-N
Compound name
(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.4
[M+Na]+ 273.14611 163.5
[M-H]- 249.14961 158.1
[M+NH4]+ 268.19071 176.1
[M+K]+ 289.12005 159.9
[M+H-H2O]+ 233.15415 152.4
[M+HCOO]- 295.15509 169.9
[M+CH3COO]- 309.17074 194.3
[M+Na-2H]- 271.13156 156.7
[M]+ 250.15634 152.5
[M]- 250.15744 152.5
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.