PubChemLite - Sergliflozin etabonate (C23H28O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1

InChIKey

QLXKHBNJTPICNF-QMCAAQAGSA-N

Compound name

ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-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]+	449.18062	204.0
[M+Na]+	471.16256	207.4
[M-H]-	447.16606	209.9
[M+NH4]+	466.20716	209.1
[M+K]+	487.13650	207.1
[M+H-H2O]+	431.17060	194.0
[M+HCOO]-	493.17154	217.4
[M+CH3COO]-	507.18719	225.3
[M+Na-2H]-	469.14801	201.8
[M]+	448.17279	208.2
[M]-	448.17389	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18062

204.0

[M+Na]+

471.16256

207.4

[M-H]-

447.16606

209.9

[M+NH4]+

466.20716

209.1

[M+K]+

487.13650

207.1

[M+H-H2O]+

431.17060

194.0

[M+HCOO]-

493.17154

217.4

[M+CH3COO]-

507.18719

225.3

[M+Na-2H]-

469.14801

201.8

[M]+

448.17279

208.2

[M]-

448.17389

208.2

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

Sergliflozin etabonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe