CID 10381845

Sclareapinone

Structural Information

Molecular Formula

C₂₀H₂₄O₄

SMILES

CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)(C)O

InChI

InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3

InChIKey

VDYQVYQVQLEJQY-UHFFFAOYSA-N

Compound name

8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.16745 Da
Monoisotopic Mass: 2.8
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]+	329.174726	175.4
[M+Na]+	351.156668	182.9
[M-H]-	327.160174	178.7
[M+NH4]+	346.201273	190.5
[M+K]+	367.130608	179.5
[M+H-H2O]+	311.164710	169.8
[M+HCOO]-	373.165651	190.9
[M+CH3COO]-	387.181301	213.7
[M+Na-2H]-	349.142116	175.2
[M]+	328.16690142	178.7
[M]-	328.16799858	178.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.