CID 15571694

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)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1
InChIKey
AUGQEEXBDZWUJY-NMAPUUFXSA-N
Compound name
[(1S,2R,7R,9R,10R,11S,12S)-11-acetyloxy-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
6
Annotation Hits

286
References

21615
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

patents stripe