CID 12303261

Cinnamolide

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

C[C@]12CCCC([C@@H]1CC=C3[C@@H]2COC3=O)(C)C

InChI

InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,15+/m0/s1

InChIKey

UMUMRNRVJNFLPT-SLEUVZQESA-N

Compound name

(5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 130
Patents: 234.16199 Da
Monoisotopic Mass: 4.0
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	153.3
[M+Na]+	257.151208	161.0
[M-H]-	233.154714	158.8
[M+NH4]+	252.195813	178.0
[M+K]+	273.125148	158.5
[M+H-H2O]+	217.159250	148.5
[M+HCOO]-	279.160191	168.5
[M+CH3COO]-	293.175841	165.7
[M+Na-2H]-	255.136656	157.8
[M]+	234.16144142	150.8
[M]-	234.16253858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe