PubChemLite - Chembl263529 (C37H51FN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H51FN4O2/c1-7-42-34(21-32(39-42)19-26-11-13-27(14-12-26)25(2)3)28-15-17-40(18-16-28)22-30-23-41(35(36(43)44)37(4,5)6)24-33(30)29-9-8-10-31(38)20-29/h8-14,20-21,25,28,30,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t30-,33+,35-/m0/s1

InChIKey

ALNIPKRVLOOYCX-LYEZUSGXSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propan-2-ylphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic 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]+	603.40688	251.1
[M+Na]+	625.38882	250.6
[M-H]-	601.39232	258.0
[M+NH4]+	620.43342	250.2
[M+K]+	641.36276	243.3
[M+H-H2O]+	585.39686	237.9
[M+HCOO]-	647.39780	253.8
[M+CH3COO]-	661.41345	262.8
[M+Na-2H]-	623.37427	236.1
[M]+	602.39905	246.4
[M]-	602.40015	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.40688

251.1

[M+Na]+

625.38882

250.6

[M-H]-

601.39232

258.0

[M+NH4]+

620.43342

250.2

[M+K]+

641.36276

243.3

[M+H-H2O]+

585.39686

237.9

[M+HCOO]-

647.39780

253.8

[M+CH3COO]-

661.41345

262.8

[M+Na-2H]-

623.37427

236.1

[M]+

602.39905

246.4

[M]-

602.40015

246.4

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

Chembl263529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe