CID 469580

12-deoxy-7,8-dihydrocalanolide a

Structural Information

Molecular Formula
C22H28O4
SMILES
CCCC1=CC(=O)OC2=C3C[C@H]([C@@H](OC3=C4CCC(OC4=C12)(C)C)C)C
InChI
InChI=1S/C22H28O4/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/h11-13H,6-10H2,1-5H3/t12-,13+/m1/s1
InChIKey
WWBDRUXXEARXEK-OLZOCXBDSA-N
Compound name
(16S,17R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.19876 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 186.6
[M+Na]+ 379.187978 196.1
[M-H]- 355.191484 194.7
[M+NH4]+ 374.232583 201.3
[M+K]+ 395.161918 195.1
[M+H-H2O]+ 339.196020 178.3
[M+HCOO]- 401.196961 197.8
[M+CH3COO]- 415.212611 197.3
[M+Na-2H]- 377.173426 191.0
[M]+ 356.19821142 191.0
[M]- 356.19930858 191.0
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.