CID 131752042

(ent-6alpha,7alpha,12alpha)-6,7,12-trihydroxy-16-kauren-19-oic acid

Structural Information

Molecular Formula
C20H30O5
SMILES
CC12CCCC(C1C(C(C34C2CC(C(C3)C(=C)C4)O)O)O)(C)C(=O)O
InChI
InChI=1S/C20H30O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(22)16(20)23/h11-16,21-23H,1,4-9H2,2-3H3,(H,24,25)
InChIKey
GDUDOACZUAVXMK-UHFFFAOYSA-N
Compound name
2,3,12-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 181.8
[M+Na]+ 373.19854 187.2
[M+NH4]+ 368.24314 192.5
[M+K]+ 389.17248 179.7
[M-H]- 349.20204 180.2
[M+Na-2H]- 371.18399 180.9
[M]+ 350.20877 182.0
[M]- 350.20987 182.0
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.