PubChemLite - Remogliflozin etabonate (C26H38N2O9)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=NN(C(=C2CC3=CC=C(C=C3)OC(C)C)C)C(C)C)O)O)O

InChI

InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1

InChIKey

UAOCLDQAQNNEAX-ABMICEGHSA-N

Compound name

ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate

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]+	523.26503	224.3
[M+Na]+	545.24697	227.0
[M-H]-	521.25047	228.3
[M+NH4]+	540.29157	226.0
[M+K]+	561.22091	227.2
[M+H-H2O]+	505.25501	215.1
[M+HCOO]-	567.25595	232.9
[M+CH3COO]-	581.27160	243.7
[M+Na-2H]-	543.23242	215.2
[M]+	522.25720	231.1
[M]-	522.25830	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.26503

224.3

[M+Na]+

545.24697

227.0

[M-H]-

521.25047

228.3

[M+NH4]+

540.29157

226.0

[M+K]+

561.22091

227.2

[M+H-H2O]+

505.25501

215.1

[M+HCOO]-

567.25595

232.9

[M+CH3COO]-

581.27160

243.7

[M+Na-2H]-

543.23242

215.2

[M]+

522.25720

231.1

[M]-

522.25830

231.1

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

Remogliflozin etabonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe