CID 131752049

(ent-6alpha,7alpha,16alphah)-6,7,17-trihydroxy-19-kauranoic acid

Structural Information

Molecular Formula
C20H32O5
SMILES
CC12CCCC(C1C(C(C34C2CCC(C3)C(C4)CO)O)O)(C)C(=O)O
InChI
InChI=1S/C20H32O5/c1-18-6-3-7-19(2,17(24)25)15(18)14(22)16(23)20-8-11(4-5-13(18)20)12(9-20)10-21/h11-16,21-23H,3-10H2,1-2H3,(H,24,25)
InChIKey
FQXFNQBHZJYODR-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.232256 186.6
[M+Na]+ 375.214198 190.8
[M-H]- 351.217704 184.8
[M+NH4]+ 370.258803 207.7
[M+K]+ 391.188138 185.5
[M+H-H2O]+ 335.222240 182.9
[M+HCOO]- 397.223181 189.1
[M+CH3COO]- 411.238831 208.2
[M+Na-2H]- 373.199646 186.2
[M]+ 352.22443142 179.9
[M]- 352.22552858 179.9
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.