CID 85087490

Chebi:175378

Structural Information

Molecular Formula
C19H22O6
SMILES
CC12C3C(C45CC(CCC4C3(C(C6C1O6)O)OC2=O)C(=C)C5)C(=O)O
InChI
InChI=1S/C19H22O6/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(21)22)17(2,16(23)25-19)14-11(24-14)13(19)20/h8-14,20H,1,3-6H2,2H3,(H,21,22)
InChIKey
GKOVHAGMHIIKFS-UHFFFAOYSA-N
Compound name
15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

346.14163 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14891 171.1
[M+Na]+ 369.13085 180.8
[M-H]- 345.13435 176.8
[M+NH4]+ 364.17545 190.8
[M+K]+ 385.10479 176.6
[M+H-H2O]+ 329.13889 171.2
[M+HCOO]- 391.13983 174.7
[M+CH3COO]- 405.15548 181.0
[M+Na-2H]- 367.11630 172.1
[M]+ 346.14108 175.0
[M]- 346.14218 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.