CID 74029190

(ent-16betaoh)-16,17-dihydroxy-9(11)-kauren-19-oic acid

Structural Information

Molecular Formula
C20H30O4
SMILES
CC12CCCC(C1CCC34C2=CCC(C3)C(C4)(CO)O)(C)C(=O)O
InChI
InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)
InChIKey
QSJIZGQGHYROGD-UHFFFAOYSA-N
Compound name
14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

334.21442 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 183.6
[M+Na]+ 357.20364 189.0
[M-H]- 333.20714 183.5
[M+NH4]+ 352.24824 207.8
[M+K]+ 373.17758 183.4
[M+H-H2O]+ 317.21168 178.8
[M+HCOO]- 379.21262 189.2
[M+CH3COO]- 393.22827 191.4
[M+Na-2H]- 355.18909 186.2
[M]+ 334.21387 178.3
[M]- 334.21497 178.3
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

patents stripe