CID 73049

Q42403332

Structural Information

Molecular Formula
C21H28O8
SMILES
CC1=CC2[C@](CC1)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15?,16-,17-,18-,19-,20-,21?/m1/s1
InChIKey
YWQOKOBRSAAKTG-VRRMMCEESA-N
Compound name
[(1S,2R,9R,10R,11S)-10,11-diacetyloxy-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
5
Annotation Hits

3
References

0
Patents

408.1784 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18568 193.5
[M+Na]+ 431.16762 202.6
[M+NH4]+ 426.21222 203.5
[M+K]+ 447.14156 197.8
[M-H]- 407.17112 202.5
[M+Na-2H]- 429.15307 197.2
[M]+ 408.17785 198.8
[M]- 408.17895 198.8
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.