CID 500244

Nsc675731

Structural Information

Molecular Formula
C22H28O5
SMILES
CC(CC12C=CC3(C(CCCC3(O1)C)(C)C)OO2)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H28O5/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/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3
InChIKey
WYUKKHOCOCLVBS-UHFFFAOYSA-N
Compound name
1-(2,2,6-trimethyl-7,9,10-trioxatricyclo[6.2.2.01,6]dodec-11-en-8-yl)propan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.19366 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20094 184.0
[M+Na]+ 395.18288 188.1
[M-H]- 371.18638 187.4
[M+NH4]+ 390.22748 203.3
[M+K]+ 411.15682 189.7
[M+H-H2O]+ 355.19092 173.6
[M+HCOO]- 417.19186 188.1
[M+CH3COO]- 431.20751 192.1
[M+Na-2H]- 393.16833 194.7
[M]+ 372.19311 189.8
[M]- 372.19421 189.8
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.