CID 156908035

188895-37-6

Structural Information

Molecular Formula
C19H22O6
SMILES
C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3([C@@H]([C@H]6[C@@H]1O6)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)/t8-,9-,10-,11+,12-,13-,14+,17+,18+,19-/m1/s1
InChIKey
GKOVHAGMHIIKFS-SHOGPGQVSA-N
Compound name
(1R,2R,5R,8R,9S,10R,11S,12R,14S,15R)-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

23
Patents

346.14163 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.148906 171.1
[M+Na]+ 369.130848 180.8
[M-H]- 345.134354 176.8
[M+NH4]+ 364.175453 190.8
[M+K]+ 385.104788 176.6
[M+H-H2O]+ 329.138890 171.2
[M+HCOO]- 391.139831 174.7
[M+CH3COO]- 405.155481 181.0
[M+Na-2H]- 367.116296 172.1
[M]+ 346.14108142 175.0
[M]- 346.14217858 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.