CID 74975865

Sagequinone methide a

Structural Information

Molecular Formula

C₂₀H₂₄O₄

SMILES

CC(C)C1=CC2=CC3C4C(CCCC4(C2=C(C1=O)O)C(=O)O3)(C)C

InChI

InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8-10,13,17,22H,5-7H2,1-4H3

InChIKey

CYJLXXSGOZGYMC-UHFFFAOYSA-N

Compound name

3-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,5,7-triene-4,15-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 328.16745 Da
Monoisotopic Mass: 3.4
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]+	329.174726	174.8
[M+Na]+	351.156668	183.4
[M-H]-	327.160174	180.6
[M+NH4]+	346.201273	195.9
[M+K]+	367.130608	179.8
[M+H-H2O]+	311.164710	169.5
[M+HCOO]-	373.165651	186.5
[M+CH3COO]-	387.181301	211.9
[M+Na-2H]-	349.142116	176.2
[M]+	328.16690142	175.1
[M]-	328.16799858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.