CID 14160515

(1r,2r,5s,7s,8r,9s,10r,11r)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Structural Information

Molecular Formula
C19H24O6
SMILES
CC12CCCC3(C1C(C45C3CCC(C4)(C(=C)C5O)O)C(=O)O)OC2=O
InChI
InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)
InChIKey
VSDJZJDZDIIVFU-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.1573 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.2
[M+Na]+ 371.14652 185.8
[M-H]- 347.15002 180.9
[M+NH4]+ 366.19112 204.6
[M+K]+ 387.12046 180.5
[M+H-H2O]+ 331.15456 177.2
[M+HCOO]- 393.15550 184.3
[M+CH3COO]- 407.17115 187.6
[M+Na-2H]- 369.13197 179.0
[M]+ 348.15675 176.0
[M]- 348.15785 176.0
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.