CID 496073

2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

Structural Information

Molecular Formula

C₁₅H₂₄O₃

SMILES

CC12CCCC(C1CC(CC2)C(=C)C(=O)O)(C)O

InChI

InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)

InChIKey

FXKCXGBBUBCRPU-UHFFFAOYSA-N

Compound name

2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1
Patents: 252.17255 Da
Monoisotopic Mass: 3.2
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]+	253.179826	160.5
[M+Na]+	275.161768	164.6
[M-H]-	251.165274	161.0
[M+NH4]+	270.206373	180.9
[M+K]+	291.135708	161.7
[M+H-H2O]+	235.169810	156.6
[M+HCOO]-	297.170751	171.4
[M+CH3COO]-	311.186401	191.6
[M+Na-2H]-	273.147216	161.5
[M]+	252.17200142	153.6
[M]-	252.17309858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe