CID 13992184

[(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] pentanoate

Structural Information

Molecular Formula
C24H34O9
SMILES
CCCCC(=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/C24H34O9/c1-6-7-8-18(27)32-16-10-23(11-29-14(3)25)17(9-13(16)2)33-21-19(28)20(31-15(4)26)22(23,5)24(21)12-30-24/h9,16-17,19-21,28H,6-8,10-12H2,1-5H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
InChIKey
QXHICULSTMOREA-QYWOHJEZSA-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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.22028 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.22756 204.5
[M+Na]+ 489.20950 211.1
[M-H]- 465.21300 210.2
[M+NH4]+ 484.25410 215.1
[M+K]+ 505.18344 212.5
[M+H-H2O]+ 449.21754 202.3
[M+HCOO]- 511.21848 210.4
[M+CH3COO]- 525.23413 235.0
[M+Na-2H]- 487.19495 205.8
[M]+ 466.21973 216.8
[M]- 466.22083 216.8
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.