CID 495987

Nsc675733

Structural Information

Molecular Formula
C22H30O5
SMILES
CC(CC12CCC3(C(CCCC3(O1)C)(C)C)OO2)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H30O5/c1-16(24-18(23)17-9-6-5-7-10-17)15-21-13-14-22(27-26-21)19(2,3)11-8-12-20(22,4)25-21/h5-7,9-10,16H,8,11-15H2,1-4H3
InChIKey
MQZUEILZXBIANH-UHFFFAOYSA-N
Compound name
1-(2,2,6-trimethyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodecan-8-yl)propan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.20932 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21660 184.5
[M+Na]+ 397.19854 187.6
[M-H]- 373.20204 187.5
[M+NH4]+ 392.24314 203.7
[M+K]+ 413.17248 189.3
[M+H-H2O]+ 357.20658 174.3
[M+HCOO]- 419.20752 187.2
[M+CH3COO]- 433.22317 192.1
[M+Na-2H]- 395.18399 194.3
[M]+ 374.20877 188.9
[M]- 374.20987 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.