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 184.4
[M+Na]+ 373.19854 189.8
[M-H]- 349.20204 183.0
[M+NH4]+ 368.24314 205.9
[M+K]+ 389.17248 184.0
[M+H-H2O]+ 333.20658 181.3
[M+HCOO]- 395.20752 187.1
[M+CH3COO]- 409.22317 209.0
[M+Na-2H]- 371.18399 183.7
[M]+ 350.20877 177.5
[M]- 350.20987 177.5
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.