CID 569871

2-benzoyloxy-1,1,10-trimethyl-6,9-epidioxydecalin

Structural Information

Molecular Formula
C20H26O4
SMILES
CC1(C(CCC2(C13CCC(C2)OO3)C)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C20H26O4/c1-18(2)16(22-17(21)14-7-5-4-6-8-14)10-11-19(3)13-15-9-12-20(18,19)24-23-15/h4-8,15-16H,9-13H2,1-3H3
InChIKey
ZGEZBEGUEKLVRK-UHFFFAOYSA-N
Compound name
(2,2,6-trimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodecan-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.1831 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.190376 174.2
[M+Na]+ 353.172318 178.0
[M-H]- 329.175824 177.0
[M+NH4]+ 348.216923 195.0
[M+K]+ 369.146258 177.5
[M+H-H2O]+ 313.180360 164.3
[M+HCOO]- 375.181301 179.4
[M+CH3COO]- 389.196951 182.7
[M+Na-2H]- 351.157766 183.7
[M]+ 330.18255142 176.3
[M]- 330.18364858 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.