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]+ 297.133256 160.8
[M+Na]+ 319.115198 169.7
[M-H]- 295.118704 166.7
[M+NH4]+ 314.159803 182.7
[M+K]+ 335.089138 169.4
[M+H-H2O]+ 279.123240 159.2
[M+HCOO]- 341.124181 170.7
[M+CH3COO]- 355.139831 172.9
[M+Na-2H]- 317.100646 164.6
[M]+ 296.12543142 163.1
[M]- 296.12652858 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

literature stripe

Patent stripe

No patent data available for this compound.