CID 46174042

Strigolactone abc-rings

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1(CCCC2=C1[C@@H]3[C@H](C2)/C(=C\O)/C(=O)O3)C
InChI
InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1
InChIKey
UTOQMVIHBGIRGU-DTHKZTQTSA-N
Compound name
(3E,3aR,8bS)-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.9
[M+Na]+ 257.114818 161.5
[M-H]- 233.118324 157.6
[M+NH4]+ 252.159423 176.9
[M+K]+ 273.088758 158.1
[M+H-H2O]+ 217.122860 149.9
[M+HCOO]- 279.123801 169.6
[M+CH3COO]- 293.139451 188.7
[M+Na-2H]- 255.100266 154.6
[M]+ 234.12505142 151.3
[M]- 234.12614858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.