CID 524257

Santalyl acetate

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)C

InChI

InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3

InChIKey

RCFGRZLLBGMERD-UHFFFAOYSA-N

Compound name

[2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3
Patents: 262.19327 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]+	263.20055	169.5
[M+Na]+	285.18249	175.1
[M-H]-	261.18599	171.6
[M+NH4]+	280.22709	193.5
[M+K]+	301.15643	171.4
[M+H-H2O]+	245.19053	165.8
[M+HCOO]-	307.19147	186.9
[M+CH3COO]-	321.20712	199.1
[M+Na-2H]-	283.16794	167.2
[M]+	262.19272	170.3
[M]-	262.19382	170.3

Literature stripe

literature stripe

Patent stripe

patents stripe