CID 198333

7,8-dihydroxydiacetoxyscirpenol

Structural Information

Molecular Formula
C19H26O9
SMILES
CC1=C[C@@H]2[C@](C(C1O)O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11-16,22-24H,6-7H2,1-4H3/t11-,12?,13-,14?,15-,16-,17-,18-,19?/m1/s1
InChIKey
ARKWUSFUCGIADI-GVDPSCCPSA-N
Compound name
[(1S,2R,7R,9R,10R,11S)-11-acetyloxy-3,4,10-trihydroxy-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

0
References

0
Patents

398.15768 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16496 188.5
[M+Na]+ 421.14690 197.0
[M+NH4]+ 416.19150 197.6
[M+K]+ 437.12084 193.7
[M-H]- 397.15040 196.4
[M+Na-2H]- 419.13235 190.9
[M]+ 398.15713 193.3
[M]- 398.15823 193.3
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.