CID 13879996

8-acetylneosolaniol

Structural Information

Molecular Formula
C21H28O9
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21-/m0/s1
InChIKey
BIQPSTSCCIEMEI-HXZSLLSJSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

109
Patents

424.17334 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 192.3
[M+Na]+ 447.16256 200.3
[M-H]- 423.16606 198.7
[M+NH4]+ 442.20716 204.6
[M+K]+ 463.13650 202.1
[M+H-H2O]+ 407.17060 190.5
[M+HCOO]- 469.17154 199.2
[M+CH3COO]- 483.18719 226.9
[M+Na-2H]- 445.14801 195.0
[M]+ 424.17279 203.7
[M]- 424.17389 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.