CID 91819930

Andilesin a

Structural Information

Molecular Formula
C25H32O6
SMILES
C[C@@]12C[C@H]3[C@]4(C=CC(=O)OC([C@@H]4CC[C@@]35[C@@]16COC(=O)[C@H]6[C@H]([C@](C5)(C2=O)C)O)(C)C)C
InChI
InChI=1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23-,24-,25+/m0/s1
InChIKey
SJSNDUDHAXBERS-ABGUQTIISA-N
Compound name
(1S,4R,10R,11S,13R,15S,16R,17R,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-ene-7,14,18-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

428.21988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.22716 180.9
[M+Na]+ 451.20910 185.5
[M+NH4]+ 446.25370 195.1
[M+K]+ 467.18304 176.9
[M-H]- 427.21260 181.6
[M+Na-2H]- 449.19455 180.9
[M]+ 428.21933 182.5
[M]- 428.22043 182.5
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.