CID 85304669

Cyclocalopin e

Structural Information

Molecular Formula
C15H20O6
SMILES
CC1COC(=O)C2C1C34CC(C(C(=O)C3O)C)OC4(O2)C
InChI
InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3
InChIKey
HQXFOQULVCDQQO-UHFFFAOYSA-N
Compound name
14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

296.12598 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 160.8
[M+Na]+ 319.11520 169.7
[M-H]- 295.11870 166.7
[M+NH4]+ 314.15980 182.7
[M+K]+ 335.08914 169.4
[M+H-H2O]+ 279.12324 159.2
[M+HCOO]- 341.12418 170.7
[M+CH3COO]- 355.13983 172.9
[M+Na-2H]- 317.10065 164.6
[M]+ 296.12543 163.1
[M]- 296.12653 163.1
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.