CID 21636023

Ixerin f

Structural Information

Molecular Formula
C21H30O9
SMILES
C[C@H]1[C@@H]2C[C@H](C(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H30O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h8,10-19,21-26H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
InChIKey
GHVUDSYPMZZROW-NOYJVBPASA-N
Compound name
(3S,3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

426.189 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.196276 199.4
[M+Na]+ 449.178218 202.4
[M-H]- 425.181724 203.6
[M+NH4]+ 444.222823 208.7
[M+K]+ 465.152158 203.7
[M+H-H2O]+ 409.186260 197.3
[M+HCOO]- 471.187201 202.8
[M+CH3COO]- 485.202851 223.8
[M+Na-2H]- 447.163666 191.5
[M]+ 426.18845142 193.7
[M]- 426.18954858 193.7
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.