PubChemLite - 5-hydroxy saxagliptin (C18H25N3O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)(CC(C5)(C4)O)O)N

InChI

InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1

InChIKey

GAWUJFVQGSLSSZ-SZRCHTAPSA-N

Compound name

(1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

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]+	332.19688	176.1
[M+Na]+	354.17882	188.8
[M-H]-	330.18232	173.8
[M+NH4]+	349.22342	194.8
[M+K]+	370.15276	173.0
[M+H-H2O]+	314.18686	168.6
[M+HCOO]-	376.18780	174.7
[M+CH3COO]-	390.20345	182.5
[M+Na-2H]-	352.16427	182.8
[M]+	331.18905	174.4
[M]-	331.19015	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.19688

176.1

[M+Na]+

354.17882

188.8

[M-H]-

330.18232

173.8

[M+NH4]+

349.22342

194.8

[M+K]+

370.15276

173.0

[M+H-H2O]+

314.18686

168.6

[M+HCOO]-

376.18780

174.7

[M+CH3COO]-

390.20345

182.5

[M+Na-2H]-

352.16427

182.8

[M]+

331.18905

174.4

[M]-

331.19015

174.4

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

5-hydroxy saxagliptin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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