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]+ 251.164166 156.4
[M+Na]+ 273.146108 163.5
[M-H]- 249.149614 158.1
[M+NH4]+ 268.190713 176.1
[M+K]+ 289.120048 159.9
[M+H-H2O]+ 233.154150 152.4
[M+HCOO]- 295.155091 169.9
[M+CH3COO]- 309.170741 194.3
[M+Na-2H]- 271.131556 156.7
[M]+ 250.15634142 152.5
[M]- 250.15743858 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.