PubChemLite - 1-[[(3s,4s)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutanecarboxylic acid (C34H43FN4O2)

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)CC6(CCC6)C(=O)O

InChI

InChI=1S/C34H43FN4O2/c1-2-39-32(20-30(36-39)18-25-8-4-3-5-9-25)26-12-16-37(17-13-26)21-28-22-38(24-34(33(40)41)14-7-15-34)23-31(28)27-10-6-11-29(35)19-27/h3-6,8-11,19-20,26,28,31H,2,7,12-18,21-24H2,1H3,(H,40,41)/t28-,31+/m0/s1

InChIKey

BOZRZIUVLUUYGE-QCENPCRXSA-N

Compound name

1-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic 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]+	559.34428	235.0
[M+Na]+	581.32622	234.7
[M-H]-	557.32972	243.6
[M+NH4]+	576.37082	231.2
[M+K]+	597.30016	229.6
[M+H-H2O]+	541.33426	215.4
[M+HCOO]-	603.33520	240.6
[M+CH3COO]-	617.35085	237.2
[M+Na-2H]-	579.31167	222.7
[M]+	558.33645	236.2
[M]-	558.33755	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.34428

235.0

[M+Na]+

581.32622

234.7

[M-H]-

557.32972

243.6

[M+NH4]+

576.37082

231.2

[M+K]+

597.30016

229.6

[M+H-H2O]+

541.33426

215.4

[M+HCOO]-

603.33520

240.6

[M+CH3COO]-

617.35085

237.2

[M+Na-2H]-

579.31167

222.7

[M]+

558.33645

236.2

[M]-

558.33755

236.2

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

1-[[(3s,4s)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe