CID 12302239

Isocalamenediol

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O

InChI

InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3

InChIKey

AHNGXHRYFGQWSL-UHFFFAOYSA-N

Compound name

1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.19328 Da
Monoisotopic Mass: 2.4
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]+	239.200556	157.8
[M+Na]+	261.182498	162.9
[M-H]-	237.186004	158.7
[M+NH4]+	256.227103	179.4
[M+K]+	277.156438	159.5
[M+H-H2O]+	221.190540	154.0
[M+HCOO]-	283.191481	169.3
[M+CH3COO]-	297.207131	190.5
[M+Na-2H]-	259.167946	159.2
[M]+	238.19273142	151.2
[M]-	238.19382858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe