CID 14160551

63351-80-4

Structural Information

Molecular Formula
C19H24O6
SMILES
CC12C(CCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)
InChIKey
RLZBXKKKLIYURW-UHFFFAOYSA-N
Compound name
7,12-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

17
Patents

348.1573 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 178.3
[M+Na]+ 371.14652 185.3
[M-H]- 347.15002 181.0
[M+NH4]+ 366.19112 203.0
[M+K]+ 387.12046 180.2
[M+H-H2O]+ 331.15456 177.5
[M+HCOO]- 393.15550 184.3
[M+CH3COO]- 407.17115 187.5
[M+Na-2H]- 369.13197 177.2
[M]+ 348.15675 175.8
[M]- 348.15785 175.8
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