PubChemLite - Schembl7604436 (C33H43FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)CC(C)(C)C(=O)O

InChI

InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(23-33(2,3)32(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,25,27,30H,4,13-17,20-23H2,1-3H3,(H,39,40)/t27-,30+/m0/s1

InChIKey

GCBOVTAXWQVIAZ-BHBYDHKZSA-N

Compound name

3-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid

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]+	547.34428	237.2
[M+Na]+	569.32622	238.2
[M-H]-	545.32972	244.0
[M+NH4]+	564.37082	238.4
[M+K]+	585.30016	230.2
[M+H-H2O]+	529.33426	223.3
[M+HCOO]-	591.33520	243.1
[M+CH3COO]-	605.35085	249.4
[M+Na-2H]-	567.31167	226.2
[M]+	546.33645	231.8
[M]-	546.33755	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.34428

237.2

[M+Na]+

569.32622

238.2

[M-H]-

545.32972

244.0

[M+NH4]+

564.37082

238.4

[M+K]+

585.30016

230.2

[M+H-H2O]+

529.33426

223.3

[M+HCOO]-

591.33520

243.1

[M+CH3COO]-

605.35085

249.4

[M+Na-2H]-

567.31167

226.2

[M]+

546.33645

231.8

[M]-

546.33755

231.8

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

Schembl7604436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe