CID 14605567

Schembl14506358

Structural Information

Molecular Formula
C20H26O5
SMILES
CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)COC2=O)O
InChI
InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)
InChIKey
QYXZQZMPZUEEML-UHFFFAOYSA-N
Compound name
17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

346.178 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 179.6
[M+Na]+ 369.16722 185.3
[M-H]- 345.17072 182.5
[M+NH4]+ 364.21182 203.1
[M+K]+ 385.14116 180.3
[M+H-H2O]+ 329.17526 175.7
[M+HCOO]- 391.17620 184.4
[M+CH3COO]- 405.19185 188.1
[M+Na-2H]- 367.15267 179.3
[M]+ 346.17745 174.7
[M]- 346.17855 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

patents stripe