CID 44631735

Cyclocalopin a

Structural Information

Molecular Formula
C15H20O6
SMILES
CC1COC(=O)C2C1C3(CC=C(C(=O)C3O)C)C(O2)(C)O
InChI
InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3
InChIKey
OGOHSCJKRSLFLO-UHFFFAOYSA-N
Compound name
2,6'-dihydroxy-2,2',4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

296.12598 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13326 162.0
[M+Na]+ 319.11520 171.0
[M-H]- 295.11870 167.7
[M+NH4]+ 314.15980 181.2
[M+K]+ 335.08914 170.1
[M+H-H2O]+ 279.12324 158.8
[M+HCOO]- 341.12418 174.2
[M+CH3COO]- 355.13983 198.9
[M+Na-2H]- 317.10065 165.2
[M]+ 296.12543 161.6
[M]- 296.12653 161.6
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.