CID 46908929

Tofogliflozin

Structural Information

Molecular Formula
C22H26O6
SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
InChI
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKey
VWVKUNOPTJGDOB-BDHVOXNPSA-N
Compound name
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

124
References

5647
Patents

386.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 191.5
[M+Na]+ 409.16216 202.9
[M+NH4]+ 404.20676 199.1
[M+K]+ 425.13610 197.9
[M-H]- 385.16566 197.0
[M+Na-2H]- 407.14761 194.5
[M]+ 386.17239 194.7
[M]- 386.17349 194.7
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