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
5
Annotation Hits

129
References

4293
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 191.6
[M+Na]+ 409.16216 198.2
[M-H]- 385.16566 197.6
[M+NH4]+ 404.20676 203.3
[M+K]+ 425.13610 195.1
[M+H-H2O]+ 369.17020 185.2
[M+HCOO]- 431.17114 202.3
[M+CH3COO]- 445.18679 200.3
[M+Na-2H]- 407.14761 192.1
[M]+ 386.17239 191.2
[M]- 386.17349 191.2
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.