CID 13797598

Neosolaniol 8-butyrate

Structural Information

Molecular Formula
C23H32O9
SMILES
CCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C
InChI
InChI=1S/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1
InChIKey
QAZLVSRKBUTUHB-MXINJKJASA-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.20462 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.21190 200.5
[M+Na]+ 475.19384 207.5
[M-H]- 451.19734 206.4
[M+NH4]+ 470.23844 211.6
[M+K]+ 491.16778 209.1
[M+H-H2O]+ 435.20188 198.4
[M+HCOO]- 497.20282 206.7
[M+CH3COO]- 511.21847 232.3
[M+Na-2H]- 473.17929 202.2
[M]+ 452.20407 212.5
[M]- 452.20517 212.5
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.