E 5700 (C26H31N3O3)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1CN(C[C@@H]1O)C2=NC(=C(C=C2)C#C[C@@]3(CN4CCC3CC4)O)CC5=CC=CC=C5

InChI

InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m0/s1

InChIKey

NDEOTZXSBKCQLS-GSLIJJQTSA-N

Compound name

(3S)-3-[2-[2-benzyl-6-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

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]+	434.243816	200.6
[M+Na]+	456.225758	207.1
[M-H]-	432.229264	197.2
[M+NH4]+	451.270363	210.7
[M+K]+	472.199698	193.1
[M+H-H2O]+	416.233800	184.2
[M+HCOO]-	478.234741	198.9
[M+CH3COO]-	492.250391	203.6
[M+Na-2H]-	454.211206	201.3
[M]+	433.23599142	193.6
[M]-	433.23708858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.243816

200.6

[M+Na]+

456.225758

207.1

[M-H]-

432.229264

197.2

[M+NH4]+

451.270363

210.7

[M+K]+

472.199698

193.1

[M+H-H2O]+

416.233800

184.2

[M+HCOO]-

478.234741

198.9

[M+CH3COO]-

492.250391

203.6

[M+Na-2H]-

454.211206

201.3

[M]+

433.23599142

193.6

[M]-

433.23708858

193.6

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

E 5700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe