PubChemLite - Chembl176391 (C33H41F3N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC(=C(C=C2)F)F)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/C33H41F3N4O2/c1-4-40-31(17-27(37-40)14-22-8-9-29(35)30(36)15-22)23-10-12-38(13-11-23)18-25-19-39(32(21(2)3)33(41)42)20-28(25)24-6-5-7-26(34)16-24/h5-9,15-17,21,23,25,28,32H,4,10-14,18-20H2,1-3H3,(H,41,42)/t25-,28+,32+/m0/s1

InChIKey

KEJUVQKLDUSQJY-AAMSNGAJSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-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]+	583.32548	243.0
[M+Na]+	605.30742	245.0
[M-H]-	581.31092	247.9
[M+NH4]+	600.35202	242.9
[M+K]+	621.28136	236.5
[M+H-H2O]+	565.31546	227.8
[M+HCOO]-	627.31640	246.5
[M+CH3COO]-	641.33205	258.1
[M+Na-2H]-	603.29287	226.4
[M]+	582.31765	236.2
[M]-	582.31875	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.32548

243.0

[M+Na]+

605.30742

245.0

[M-H]-

581.31092

247.9

[M+NH4]+

600.35202

242.9

[M+K]+

621.28136

236.5

[M+H-H2O]+

565.31546

227.8

[M+HCOO]-

627.31640

246.5

[M+CH3COO]-

641.33205

258.1

[M+Na-2H]-

603.29287

226.4

[M]+

582.31765

236.2

[M]-

582.31875

236.2

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

Chembl176391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe