CID 85267262

Annoglabasin f

Structural Information

Molecular Formula
C22H34O5
SMILES
CC(=O)OC1(CC23CCC4C(C2CCC1C3)(CCCC4(C)O)C)C(=O)OC
InChI
InChI=1S/C22H34O5/c1-14(23)27-22(18(24)26-4)13-21-11-8-16-19(2,9-5-10-20(16,3)25)17(21)7-6-15(22)12-21/h15-17,25H,5-13H2,1-4H3
InChIKey
XLXLWRGGUYSHOH-UHFFFAOYSA-N
Compound name
methyl 14-acetyloxy-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24063 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 193.1
[M+Na]+ 401.22985 197.1
[M-H]- 377.23335 194.6
[M+NH4]+ 396.27445 216.5
[M+K]+ 417.20379 193.6
[M+H-H2O]+ 361.23789 187.8
[M+HCOO]- 423.23883 198.7
[M+CH3COO]- 437.25448 216.5
[M+Na-2H]- 399.21530 193.8
[M]+ 378.24008 190.3
[M]- 378.24118 190.3
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