CID 75225113

7-[(4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2h-naphthalen-1-yl)methoxy]chromen-2-one

Structural Information

Molecular Formula

SMILES

CC1CC(C2(C(C(=O)CCC2C1(C)COC3=CC4=C(C=C3)C=CC(=O)O4)C)C)O

InChI

InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3

InChIKey

XYUJBOZUFFMPGO-UHFFFAOYSA-N

Compound name

7-[(4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methoxy]chromen-2-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 5
Patents: 398.20932 Da
Monoisotopic Mass: 4.1
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]+	399.21660	194.3
[M+Na]+	421.19854	202.3
[M-H]-	397.20204	201.7
[M+NH4]+	416.24314	209.8
[M+K]+	437.17248	199.1
[M+H-H2O]+	381.20658	185.7
[M+HCOO]-	443.20752	205.8
[M+CH3COO]-	457.22317	224.1
[M+Na-2H]-	419.18399	196.4
[M]+	398.20877	195.2
[M]-	398.20987	195.2

Literature stripe

Patent stripe