CID 52913524

Licogliflozin

Structural Information

Molecular Formula
C23H28O7
SMILES
CCC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKey
XFJAMQQAAMJFGB-ZQGJOIPISA-N
Compound name
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

1534
Patents

416.1835 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19078 201.4
[M+Na]+ 439.17272 213.7
[M+NH4]+ 434.21732 206.8
[M+K]+ 455.14666 209.0
[M-H]- 415.17622 209.2
[M+Na-2H]- 437.15817 202.9
[M]+ 416.18295 205.3
[M]- 416.18405 205.3
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