PubChemLite - Luseogliflozin (C23H30O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=CC(=C(C=C2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](S3)CO)O)O)O

InChI

InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1

InChIKey

WHSOLWOTCHFFBK-ZQGJOIPISA-N

Compound name

(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)thiane-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]+	435.18358	201.6
[M+Na]+	457.16552	206.4
[M-H]-	433.16902	205.7
[M+NH4]+	452.21012	209.4
[M+K]+	473.13946	201.0
[M+H-H2O]+	417.17356	193.4
[M+HCOO]-	479.17450	209.8
[M+CH3COO]-	493.19015	223.0
[M+Na-2H]-	455.15097	196.2
[M]+	434.17575	203.8
[M]-	434.17685	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18358

201.6

[M+Na]+

457.16552

206.4

[M-H]-

433.16902

205.7

[M+NH4]+

452.21012

209.4

[M+K]+

473.13946

201.0

[M+H-H2O]+

417.17356

193.4

[M+HCOO]-

479.17450

209.8

[M+CH3COO]-

493.19015

223.0

[M+Na-2H]-

455.15097

196.2

[M]+

434.17575

203.8

[M]-

434.17685

203.8

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

Luseogliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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