CID 463380

12-deoxy-11,12-dihydrocalanolide a

Structural Information

Molecular Formula
C22H26O4
SMILES
CCCC1=CC(=O)OC2=C3C=C([C@H](OC3=C4CCC(OC4=C12)(C)C)C)C
InChI
InChI=1S/C22H26O4/c1-6-7-14-11-17(23)25-20-16-10-12(2)13(3)24-19(16)15-8-9-22(4,5)26-21(15)18(14)20/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1
InChIKey
HAZRABGQELJHSG-CYBMUJFWSA-N
Compound name
(16R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.1831 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19038 185.8
[M+Na]+ 377.17232 196.4
[M-H]- 353.17582 194.4
[M+NH4]+ 372.21692 200.8
[M+K]+ 393.14626 195.3
[M+H-H2O]+ 337.18036 177.4
[M+HCOO]- 399.18130 198.5
[M+CH3COO]- 413.19695 197.2
[M+Na-2H]- 375.15777 191.1
[M]+ 354.18255 191.8
[M]- 354.18365 191.8
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.