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

45
Patents

364.1522 Da
Monoisotopic Mass

-0.5
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

literature stripe

Patent stripe

patents stripe