PubChemLite - Chembl170829 (C33H42F2N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=C(C=C2)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/C33H42F2N4O2/c1-4-39-31(18-29(36-39)16-23-8-10-27(34)11-9-23)24-12-14-37(15-13-24)19-26-20-38(32(22(2)3)33(40)41)21-30(26)25-6-5-7-28(35)17-25/h5-11,17-18,22,24,26,30,32H,4,12-16,19-21H2,1-3H3,(H,40,41)/t26-,30+,32+/m0/s1

InChIKey

ODVDBGHVIJLFQG-NNYJQHGCSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-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]+	565.33488	239.2
[M+Na]+	587.31682	240.3
[M-H]-	563.32032	245.1
[M+NH4]+	582.36142	239.7
[M+K]+	603.29076	232.3
[M+H-H2O]+	547.32486	224.7
[M+HCOO]-	609.32580	243.8
[M+CH3COO]-	623.34145	241.6
[M+Na-2H]-	585.30227	224.0
[M]+	564.32705	233.0
[M]-	564.32815	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.33488

239.2

[M+Na]+

587.31682

240.3

[M-H]-

563.32032

245.1

[M+NH4]+

582.36142

239.7

[M+K]+

603.29076

232.3

[M+H-H2O]+

547.32486

224.7

[M+HCOO]-

609.32580

243.8

[M+CH3COO]-

623.34145

241.6

[M+Na-2H]-

585.30227

224.0

[M]+

564.32705

233.0

[M]-

564.32815

233.0

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

Chembl170829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe