PubChemLite - Janagliflozin (C25H29ClO6)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]1CC(C2)OC3=CC=C(C=C3)CC4=C(C=CC(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)Cl

InChI

InChI=1S/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2/t15-,16+,19?,21-,22-,23+,24-,25+/m1/s1

InChIKey

WDBIPGHUEJEKTC-VWQPKTIXSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-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]+	461.17253	195.4
[M+Na]+	483.15447	202.7
[M-H]-	459.15797	204.5
[M+NH4]+	478.19907	199.6
[M+K]+	499.12841	196.6
[M+H-H2O]+	443.16251	189.7
[M+HCOO]-	505.16345	202.2
[M+CH3COO]-	519.17910	203.0
[M+Na-2H]-	481.13992	191.9
[M]+	460.16470	199.0
[M]-	460.16580	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.17253

195.4

[M+Na]+

483.15447

202.7

[M-H]-

459.15797

204.5

[M+NH4]+

478.19907

199.6

[M+K]+

499.12841

196.6

[M+H-H2O]+

443.16251

189.7

[M+HCOO]-

505.16345

202.2

[M+CH3COO]-

519.17910

203.0

[M+Na-2H]-

481.13992

191.9

[M]+

460.16470

199.0

[M]-

460.16580

199.0

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

Janagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe