CID 24831714

Sotagliflozin

Structural Information

Molecular Formula
C21H25ClO5S
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O)Cl
InChI
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
InChIKey
QKDRXGFQVGOQKS-CRSSMBPESA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

121
References

2356
Patents

424.1111 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.11838 198.9
[M+Na]+ 447.10032 212.5
[M+NH4]+ 442.14492 205.8
[M+K]+ 463.07426 203.7
[M-H]- 423.10382 204.8
[M+Na-2H]- 445.08577 203.7
[M]+ 424.11055 203.3
[M]- 424.11165 203.3
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