CID 10044420

3,4-diacetoxyscirpenol

Structural Information

Molecular Formula
C19H26O7
SMILES
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)OC(=O)C)C)CO
InChI
InChI=1S/C19H26O7/c1-10-5-6-18(8-20)13(7-10)26-16-14(24-11(2)21)15(25-12(3)22)17(18,4)19(16)9-23-19/h7,13-16,20H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
InChIKey
INNGXXRVGHCNRI-NMAPUUFXSA-N
Compound name
[(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.16785 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17513 184.3
[M+Na]+ 389.15707 194.0
[M+NH4]+ 384.20167 195.2
[M+K]+ 405.13101 188.7
[M-H]- 365.16057 193.8
[M+Na-2H]- 387.14252 188.5
[M]+ 366.16730 189.9
[M]- 366.16840 189.9
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.