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]+ 235.13288 152.9
[M+Na]+ 257.11482 161.5
[M-H]- 233.11832 157.6
[M+NH4]+ 252.15942 176.9
[M+K]+ 273.08876 158.1
[M+H-H2O]+ 217.12286 149.9
[M+HCOO]- 279.12380 169.6
[M+CH3COO]- 293.13945 188.7
[M+Na-2H]- 255.10027 154.6
[M]+ 234.12505 151.3
[M]- 234.12615 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

literature stripe

Patent stripe

No patent data available for this compound.