PubChemLite - Ipragliflozin (C21H21FO5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)F

InChI

InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1

InChIKey

AHFWIQIYAXSLBA-RQXATKFSSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-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]+	405.11666	190.4
[M+Na]+	427.09860	198.6
[M-H]-	403.10210	196.1
[M+NH4]+	422.14320	201.2
[M+K]+	443.07254	192.9
[M+H-H2O]+	387.10664	183.5
[M+HCOO]-	449.10758	199.7
[M+CH3COO]-	463.12323	199.3
[M+Na-2H]-	425.08405	188.0
[M]+	404.10883	191.4
[M]-	404.10993	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.11666

190.4

[M+Na]+

427.09860

198.6

[M-H]-

403.10210

196.1

[M+NH4]+

422.14320

201.2

[M+K]+

443.07254

192.9

[M+H-H2O]+

387.10664

183.5

[M+HCOO]-

449.10758

199.7

[M+CH3COO]-

463.12323

199.3

[M+Na-2H]-

425.08405

188.0

[M]+

404.10883

191.4

[M]-

404.10993

191.4

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

Ipragliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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