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]+ 235.13288 149.8
[M+Na]+ 257.11482 160.5
[M-H]- 233.11832 152.8
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 155.9
[M+H-H2O]+ 217.12286 146.9
[M+HCOO]- 279.12380 168.3
[M+CH3COO]- 293.13945 190.7
[M+Na-2H]- 255.10027 151.0
[M]+ 234.12505 150.1
[M]- 234.12615 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.