CID 15957671

Cinnamolide-3.beta.-acetate

Structural Information

Molecular Formula

C₁₇H₂₄O₄

SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C3[C@@H]2COC3=O)C

InChI

InChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,17+/m0/s1

InChIKey

SHNYGCOMKCOSMW-AYMQEEERSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 292.16745 Da
Monoisotopic Mass: 3.1
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]+	293.174726	166.1
[M+Na]+	315.156668	173.6
[M-H]-	291.160174	171.6
[M+NH4]+	310.201273	188.5
[M+K]+	331.130608	171.9
[M+H-H2O]+	275.164710	161.8
[M+HCOO]-	337.165651	180.1
[M+CH3COO]-	351.181301	203.2
[M+Na-2H]-	313.142116	168.6
[M]+	292.16690142	166.5
[M]-	292.16799858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.