CID 122362178

Dtxsid20885391

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CC(=O)OCC=C1[C@H]2CC[C@@H]3[C@H]2C(CCC[C@@]31C)(C)C

InChI

InChI=1S/C18H28O2/c1-12(19)20-11-8-14-13-6-7-15-16(13)17(2,3)9-5-10-18(14,15)4/h8,13,15-16H,5-7,9-11H2,1-4H3/t13-,15-,16+,18-/m1/s1

InChIKey

GKYMEBBVOZBYSE-NYCLONFESA-N

Compound name

2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 276.20892 Da
Monoisotopic Mass: 4.6
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]+	277.216196	169.0
[M+Na]+	299.198138	174.1
[M-H]-	275.201644	173.8
[M+NH4]+	294.242743	193.5
[M+K]+	315.172078	170.9
[M+H-H2O]+	259.206180	165.5
[M+HCOO]-	321.207121	184.0
[M+CH3COO]-	335.222771	202.8
[M+Na-2H]-	297.183586	168.1
[M]+	276.20837142	165.9
[M]-	276.20946858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.