CID 495021

Mamanuthaquinone

Structural Information

Molecular Formula

C₂₂H₃₀O₄

SMILES

CC1CC=C2C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2(C)C

InChI

InChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h9,11,13,16,24H,6-8,10,12H2,1-5H3

InChIKey

YXMANDRSLJYXOW-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methoxy-3-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 358.21442 Da
Monoisotopic Mass: 4.8
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]+	359.221696	183.5
[M+Na]+	381.203638	191.2
[M-H]-	357.207144	189.6
[M+NH4]+	376.248243	201.4
[M+K]+	397.177578	187.2
[M+H-H2O]+	341.211680	177.1
[M+HCOO]-	403.212621	197.1
[M+CH3COO]-	417.228271	217.5
[M+Na-2H]-	379.189086	183.4
[M]+	358.21387142	183.1
[M]-	358.21496858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe