PubChemLite - Chembl353330 (C36H47FN4O2)

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)[C@H](C6CCCCC6)C(=O)O

InChI

InChI=1S/C36H47FN4O2/c1-2-41-34(22-32(38-41)20-26-10-5-3-6-11-26)27-16-18-39(19-17-27)23-30-24-40(25-33(30)29-14-9-15-31(37)21-29)35(36(42)43)28-12-7-4-8-13-28/h3,5-6,9-11,14-15,21-22,27-28,30,33,35H,2,4,7-8,12-13,16-20,23-25H2,1H3,(H,42,43)/t30-,33+,35+/m0/s1

InChIKey

NGQNBQOIRABSGM-KZDQMGDASA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic 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]+	587.37558	243.8
[M+Na]+	609.35752	240.8
[M-H]-	585.36102	251.8
[M+NH4]+	604.40212	242.0
[M+K]+	625.33146	232.4
[M+H-H2O]+	569.36556	227.9
[M+HCOO]-	631.36650	246.0
[M+CH3COO]-	645.38215	244.3
[M+Na-2H]-	607.34297	228.1
[M]+	586.36775	232.4
[M]-	586.36885	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.37558

243.8

[M+Na]+

609.35752

240.8

[M-H]-

585.36102

251.8

[M+NH4]+

604.40212

242.0

[M+K]+

625.33146

232.4

[M+H-H2O]+

569.36556

227.9

[M+HCOO]-

631.36650

246.0

[M+CH3COO]-

645.38215

244.3

[M+Na-2H]-

607.34297

228.1

[M]+

586.36775

232.4

[M]-

586.36885

232.4

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

Chembl353330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe