CID 115121

Anisatin

Structural Information

Molecular Formula
C15H20O8
SMILES
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O
InChI
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1
InChIKey
GEVWHIDSUOMVRI-QWNPAUMXSA-N
Compound name
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

68
Patents

328.1158 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12308 171.6
[M+Na]+ 351.10502 173.5
[M+NH4]+ 346.14962 178.0
[M+K]+ 367.07896 168.9
[M-H]- 327.10852 168.9
[M+Na-2H]- 349.09047 170.0
[M]+ 328.11525 170.1
[M]- 328.11635 170.1
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