PubChemLite - Chembl366400 (C34H42FN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H42FN5O2/c1-4-40-32(18-30(37-40)16-24-7-5-8-25(15-24)19-36)26-11-13-38(14-12-26)20-28-21-39(33(23(2)3)34(41)42)22-31(28)27-9-6-10-29(35)17-27/h5-10,15,17-18,23,26,28,31,33H,4,11-14,16,20-22H2,1-3H3,(H,41,42)/t28-,31+,33+/m0/s1

InChIKey

WWLFYENFGVFYOB-HTGHOQDLSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[5-[(3-cyanophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic 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]+	572.33958	234.2
[M+Na]+	594.32152	237.1
[M-H]-	570.32502	237.2
[M+NH4]+	589.36612	233.2
[M+K]+	610.29546	226.5
[M+H-H2O]+	554.32956	213.6
[M+HCOO]-	616.33050	236.8
[M+CH3COO]-	630.34615	235.1
[M+Na-2H]-	592.30697	220.2
[M]+	571.33175	223.6
[M]-	571.33285	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.33958

234.2

[M+Na]+

594.32152

237.1

[M-H]-

570.32502

237.2

[M+NH4]+

589.36612

233.2

[M+K]+

610.29546

226.5

[M+H-H2O]+

554.32956

213.6

[M+HCOO]-

616.33050

236.8

[M+CH3COO]-

630.34615

235.1

[M+Na-2H]-

592.30697

220.2

[M]+

571.33175

223.6

[M]-

571.33285

223.6

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

Chembl366400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe