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]+ 357.20604 186.6
[M+Na]+ 379.18798 196.1
[M-H]- 355.19148 194.7
[M+NH4]+ 374.23258 201.3
[M+K]+ 395.16192 195.1
[M+H-H2O]+ 339.19602 178.3
[M+HCOO]- 401.19696 197.8
[M+CH3COO]- 415.21261 197.3
[M+Na-2H]- 377.17343 191.0
[M]+ 356.19821 191.0
[M]- 356.19931 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.