CID 131751811

Alpha-carissanol

Structural Information

Molecular Formula

C₁₅H₂₄O₃

SMILES

CC1=C2CC(CCC2(CC(C1=O)O)C)C(C)(C)O

InChI

InChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3

InChIKey

YLPXRNRUEGWUKL-UHFFFAOYSA-N

Compound name

3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.17255 Da
Monoisotopic Mass: 1.7
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	158.9
[M+Na]+	275.161768	165.5
[M-H]-	251.165274	160.4
[M+NH4]+	270.206373	178.4
[M+K]+	291.135708	162.4
[M+H-H2O]+	235.169810	155.0
[M+HCOO]-	297.170751	171.6
[M+CH3COO]-	311.186401	193.3
[M+Na-2H]-	273.147216	162.0
[M]+	252.17200142	155.5
[M]-	252.17309858	155.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.