CID 11783733

Chembl252112

Structural Information

Molecular Formula
C22H32O5
SMILES
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C
InChI
InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(10-16(24)22(14,18(11)25)19(13)26)20(3,4)9-8-17(21)27-12(2)23/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17+,19+,21-,22-/m0/s1
InChIKey
LTQYOOFDGCXQJJ-WXGFAXCOSA-N
Compound name
[(1R,2R,4R,8R,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

376.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 188.2
[M+Na]+ 399.21420 194.5
[M-H]- 375.21770 189.4
[M+NH4]+ 394.25880 210.2
[M+K]+ 415.18814 189.4
[M+H-H2O]+ 359.22224 184.5
[M+HCOO]- 421.22318 193.3
[M+CH3COO]- 435.23883 218.9
[M+Na-2H]- 397.19965 186.9
[M]+ 376.22443 184.8
[M]- 376.22553 184.8
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.