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
4
Annotation Hits

32
References

63
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 167.3
[M+Na]+ 351.10502 174.2
[M-H]- 327.10852 170.3
[M+NH4]+ 346.14962 181.9
[M+K]+ 367.07896 176.2
[M+H-H2O]+ 311.11306 162.3
[M+HCOO]- 373.11400 172.9
[M+CH3COO]- 387.12965 204.0
[M+Na-2H]- 349.09047 173.4
[M]+ 328.11525 176.5
[M]- 328.11635 176.5
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.