PubChemLite - Mizagliflozin (C28H44N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCCCNCC(C)(C)C(=O)N)CC2=C(NN=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C

InChI

InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)/t20-,22-,23+,24-,26+/m1/s1

InChIKey

LREHMKLEOJAVMQ-TXKDOCKMSA-N

Compound name

2,2-dimethyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide

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]+	565.32318	238.3
[M+Na]+	587.30512	241.4
[M+NH4]+	582.34972	236.9
[M+K]+	603.27906	243.8
[M-H]-	563.30862	238.0
[M+Na-2H]-	585.29057	234.7
[M]+	564.31535	237.7
[M]-	564.31645	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.32318

238.3

[M+Na]+

587.30512

241.4

[M+NH4]+

582.34972

236.9

[M+K]+

603.27906

243.8

[M-H]-

563.30862

238.0

[M+Na-2H]-

585.29057

234.7

[M]+

564.31535

237.7

[M]-

564.31645

237.7

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

Mizagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe