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]+ 353.23226 186.6
[M+Na]+ 375.21420 190.8
[M-H]- 351.21770 184.8
[M+NH4]+ 370.25880 207.7
[M+K]+ 391.18814 185.5
[M+H-H2O]+ 335.22224 182.9
[M+HCOO]- 397.22318 189.1
[M+CH3COO]- 411.23883 208.2
[M+Na-2H]- 373.19965 186.2
[M]+ 352.22443 179.9
[M]- 352.22553 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.