CID 131751421

Chebi:172593

Structural Information

Molecular Formula
C19H24O7
SMILES
CC12C(CC(C3(C1C(C45C3CC(C(C4)C(=C)C5)O)C(=O)O)OC2=O)O)O
InChI
InChI=1S/C19H24O7/c1-7-5-18-6-8(7)9(20)3-10(18)19-12(22)4-11(21)17(2,16(25)26-19)14(19)13(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)
InChIKey
QNHFLCWFHADENI-UHFFFAOYSA-N
Compound name
4,12,14-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

0
Patents

364.1522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15948 180.4
[M+Na]+ 387.14142 187.5
[M-H]- 363.14492 182.0
[M+NH4]+ 382.18602 203.9
[M+K]+ 403.11536 182.6
[M+H-H2O]+ 347.14946 180.5
[M+HCOO]- 409.15040 184.9
[M+CH3COO]- 423.16605 189.2
[M+Na-2H]- 385.12687 179.2
[M]+ 364.15165 178.3
[M]- 364.15275 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.