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 189.3
[M+Na]+ 451.20910 198.2
[M-H]- 427.21260 194.2
[M+NH4]+ 446.25370 214.8
[M+K]+ 467.18304 190.6
[M+H-H2O]+ 411.21714 181.9
[M+HCOO]- 473.21808 189.3
[M+CH3COO]- 487.23373 197.1
[M+Na-2H]- 449.19455 193.8
[M]+ 428.21933 190.5
[M]- 428.22043 190.5
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.