PubChemLite - Chembl435727 (C35H47FN4O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=CC=C5

InChI

InChI=1S/C35H47FN4O2/c1-4-26(5-2)34(35(41)42)39-23-29(32(24-39)28-13-10-14-30(36)20-28)22-38-17-15-27(16-18-38)33-21-31(37-40(33)6-3)19-25-11-8-7-9-12-25/h7-14,20-21,26-27,29,32,34H,4-6,15-19,22-24H2,1-3H3,(H,41,42)/t29-,32+,34+/m0/s1

InChIKey

VGAHBVMCYNCLAQ-ABAVYFCKSA-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]-3-ethylpentanoic 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]+	575.37558	243.4
[M+Na]+	597.35752	242.5
[M-H]-	573.36102	249.7
[M+NH4]+	592.40212	243.1
[M+K]+	613.33146	234.7
[M+H-H2O]+	557.36556	229.0
[M+HCOO]-	619.36650	248.3
[M+CH3COO]-	633.38215	245.2
[M+Na-2H]-	595.34297	228.4
[M]+	574.36775	238.1
[M]-	574.36885	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.37558

243.4

[M+Na]+

597.35752

242.5

[M-H]-

573.36102

249.7

[M+NH4]+

592.40212

243.1

[M+K]+

613.33146

234.7

[M+H-H2O]+

557.36556

229.0

[M+HCOO]-

619.36650

248.3

[M+CH3COO]-

633.38215

245.2

[M+Na-2H]-

595.34297

228.4

[M]+

574.36775

238.1

[M]-

574.36885

238.1

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

Chembl435727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe