CID 14833732

Chebi:175218

Structural Information

Molecular Formula
C19H22O5
SMILES
CC12C=CC(C3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)
InChIKey
FCBQTMYJAQBXSK-UHFFFAOYSA-N
Compound name
14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

330.14673 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 174.8
[M+Na]+ 353.13595 182.6
[M-H]- 329.13945 179.1
[M+NH4]+ 348.18055 200.8
[M+K]+ 369.10989 177.4
[M+H-H2O]+ 313.14399 172.9
[M+HCOO]- 375.14493 183.8
[M+CH3COO]- 389.16058 185.1
[M+Na-2H]- 351.12140 174.6
[M]+ 330.14618 173.4
[M]- 330.14728 173.4
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.