CID 156017978

Chembl4645114

Structural Information

Molecular Formula
C22H30O10
SMILES
C[C@@H]1[C@H]([C@]([C@@H]([C@H]2[C@]1([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]2O4)CO)O)O)C)O)O)(C(=C)C)O)OC(=O)C
InChI
InChI=1S/C22H30O10/c1-8(2)20(28)15(26)13-17-19(7-23,32-17)18(27)22(30)12(6-9(3)14(22)25)21(13,29)10(4)16(20)31-11(5)24/h6,10,12-13,15-18,23,26-30H,1,7H2,2-5H3/t10-,12+,13-,15-,16-,17+,18-,19+,20-,21+,22-/m1/s1
InChIKey
YFQLVSYAEOZZDE-NDAJKOBASA-N
Compound name
[(1R,2S,4R,5S,6S,10S,11R,12R,13R,14R,15R)-5,6,11,14,15-pentahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.1839 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19118 190.1
[M+Na]+ 477.17312 197.7
[M-H]- 453.17662 191.1
[M+NH4]+ 472.21772 201.2
[M+K]+ 493.14706 198.7
[M+H-H2O]+ 437.18116 191.9
[M+HCOO]- 499.18210 190.5
[M+CH3COO]- 513.19775 227.5
[M+Na-2H]- 475.15857 191.9
[M]+ 454.18335 194.6
[M]- 454.18445 194.6
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

No patent data available for this compound.