CID 14635434

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

Structural Information

Molecular Formula
C20H30O4
SMILES
CC12CCCC(C1C(C(C34C2CCC(C3)C(=C)C4)O)O)(C)C(=O)O
InChI
InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)
InChIKey
MXCZWKLLVGCJTB-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-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

334.21442 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 182.0
[M+Na]+ 357.20364 187.1
[M-H]- 333.20714 181.7
[M+NH4]+ 352.24824 204.6
[M+K]+ 373.17758 181.1
[M+H-H2O]+ 317.21168 178.0
[M+HCOO]- 379.21262 186.1
[M+CH3COO]- 393.22827 207.3
[M+Na-2H]- 355.18909 181.6
[M]+ 334.21387 174.7
[M]- 334.21497 174.7
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.