CID 12444581

Ugandensolide

Structural Information

Molecular Formula
C17H24O5
SMILES
CC(=O)O[C@@H]1[C@H](C2=C(C(=O)OC2)[C@@]3([C@@H]1C(CCC3)(C)C)C)O
InChI
InChI=1S/C17H24O5/c1-9(18)22-13-12(19)10-8-21-15(20)11(10)17(4)7-5-6-16(2,3)14(13)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1
InChIKey
NYFWOFCJTJKPJY-QDEZUTFSSA-N
Compound name
[(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

308.16238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16966 168.6
[M+Na]+ 331.15160 176.4
[M-H]- 307.15510 172.9
[M+NH4]+ 326.19620 189.8
[M+K]+ 347.12554 174.6
[M+H-H2O]+ 291.15964 164.9
[M+HCOO]- 353.16058 181.1
[M+CH3COO]- 367.17623 204.4
[M+Na-2H]- 329.13705 170.5
[M]+ 308.16183 169.1
[M]- 308.16293 169.1
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

patents stripe