PubChemLite - Sotagliflozin (C21H25ClO5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.11838	196.6
[M+Na]+	447.10032	203.3
[M-H]-	423.10382	203.2
[M+NH4]+	442.14492	205.3
[M+K]+	463.07426	197.9
[M+H-H2O]+	407.10836	189.6
[M+HCOO]-	469.10930	201.9
[M+CH3COO]-	483.12495	219.3
[M+Na-2H]-	445.08577	193.2
[M]+	424.11055	201.0
[M]-	424.11165	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.11838

196.6

[M+Na]+

447.10032

203.3

[M-H]-

423.10382

203.2

[M+NH4]+

442.14492

205.3

[M+K]+

463.07426

197.9

[M+H-H2O]+

407.10836

189.6

[M+HCOO]-

469.10930

201.9

[M+CH3COO]-

483.12495

219.3

[M+Na-2H]-

445.08577

193.2

[M]+

424.11055

201.0

[M]-

424.11165

201.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sotagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe