CID 14057248

Schembl29411919

Structural Information

Molecular Formula
C19H24O7
SMILES
CC12C3C(C45CC(CC(C4C3(CC(C1O)O)OC2=O)O)C(=C)C5)C(=O)O
InChI
InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)
InChIKey
FKMJLJSSQHSAEF-UHFFFAOYSA-N
Compound name
3,12,13-trihydroxy-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
1
Annotation Hits

0
References

52
Patents

364.1522 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.159476 180.4
[M+Na]+ 387.141418 187.5
[M-H]- 363.144924 182.0
[M+NH4]+ 382.186023 203.9
[M+K]+ 403.115358 182.6
[M+H-H2O]+ 347.149460 180.5
[M+HCOO]- 409.150401 184.9
[M+CH3COO]- 423.166051 189.2
[M+Na-2H]- 385.126866 179.2
[M]+ 364.15165142 178.3
[M]- 364.15274858 178.3
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.