CID 91809166

8-isobutyrylneosolaniol

Structural Information

Molecular Formula
C23H32O9
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1
InChIKey
CZZOBJORBLRBLT-DSCHAYMESA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.20462 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21190 201.9
[M+Na]+ 475.19384 209.5
[M+NH4]+ 470.23844 210.5
[M+K]+ 491.16778 206.2
[M-H]- 451.19734 209.8
[M+Na-2H]- 473.17929 204.0
[M]+ 452.20407 206.5
[M]- 452.20517 206.5
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.