CID 155543692

Chembl4525750

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1C=C2[C@H]([C@@](C(=O)C2=C(C1=C)C)(C)CO)O
InChI
InChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,7,12,15-16H,2,6H2,1,3-4H3/t7?,12-,14-/m1/s1
InChIKey
JCYWNWUXVVIBHJ-VOORTSMOSA-N
Compound name
(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-methylidene-3,5-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 149.8
[M+Na]+ 257.114818 160.5
[M-H]- 233.118324 152.8
[M+NH4]+ 252.159423 172.5
[M+K]+ 273.088758 155.9
[M+H-H2O]+ 217.122860 146.9
[M+HCOO]- 279.123801 168.3
[M+CH3COO]- 293.139451 190.7
[M+Na-2H]- 255.100266 151.0
[M]+ 234.12505142 150.1
[M]- 234.12614858 150.1
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.