CID 13992160

Diacetylneosolaniol

Structural Information

Molecular Formula
C23H30O10
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C23H30O10/c1-11-7-17-22(9-28-12(2)24,8-16(11)30-13(3)25)21(6)19(32-15(5)27)18(31-14(4)26)20(33-17)23(21)10-29-23/h7,16-20H,8-10H2,1-6H3/t16-,17+,18+,19+,20+,21+,22+,23-/m0/s1
InChIKey
GSLBJZJTYRGQOS-BHWGPCQFSA-N
Compound name
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-triacetyloxy-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
2
Annotation Hits

2
References

0
Patents

466.1839 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.19118 201.1
[M+Na]+ 489.17312 208.2
[M-H]- 465.17662 208.2
[M+NH4]+ 484.21772 212.1
[M+K]+ 505.14706 211.2
[M+H-H2O]+ 449.18116 199.4
[M+HCOO]- 511.18210 208.1
[M+CH3COO]- 525.19775 236.2
[M+Na-2H]- 487.15857 202.7
[M]+ 466.18335 214.9
[M]- 466.18445 214.9
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.