CID 44566710

Chembl505152

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

C[C@@H]1CC[C@H](CC2=C(C(=O)C[C@]12O)C)C(=C)C

InChI

InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)15(17)8-14(16)11(4)13(15)7-12/h10,12,17H,1,5-8H2,2-4H3/t10-,12-,15+/m1/s1

InChIKey

ZRPQZLPROFXWRW-HCKVZZMMSA-N

Compound name

(5R,8R,8aS)-8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,4,5,6,7,8-hexahydroazulen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.16199 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.169266	150.8
[M+Na]+	257.151208	156.6
[M-H]-	233.154714	155.2
[M+NH4]+	252.195813	171.9
[M+K]+	273.125148	156.1
[M+H-H2O]+	217.159250	147.6
[M+HCOO]-	279.160191	167.2
[M+CH3COO]-	293.175841	193.8
[M+Na-2H]-	255.136656	150.6
[M]+	234.16144142	145.7
[M]-	234.16253858	145.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.