PubChemLite - Chembl465416 (C38H52N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)C(C)(C)C2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O

InChI

InChI=1S/C38H52N4O2/c1-4-42-34(24-35(39-42)38(2,3)32-18-12-7-13-19-32)29-20-22-40(23-21-29)25-31-26-41(27-33(31)28-14-8-5-9-15-28)36(37(43)44)30-16-10-6-11-17-30/h5,7-9,12-15,18-19,24,29-31,33,36H,4,6,10-11,16-17,20-23,25-27H2,1-3H3,(H,43,44)/t31-,33+,36+/m0/s1

InChIKey

CLJHZAHZVGMFKS-JNYUFQCESA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(2-phenylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic 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]+	597.41628	245.8
[M+Na]+	619.39822	241.3
[M-H]-	595.40172	254.8
[M+NH4]+	614.44282	243.5
[M+K]+	635.37216	233.9
[M+H-H2O]+	579.40626	231.3
[M+HCOO]-	641.40720	246.9
[M+CH3COO]-	655.42285	246.1
[M+Na-2H]-	617.38367	232.1
[M]+	596.40845	235.1
[M]-	596.40955	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.41628

245.8

[M+Na]+

619.39822

241.3

[M-H]-

595.40172

254.8

[M+NH4]+

614.44282

243.5

[M+K]+

635.37216

233.9

[M+H-H2O]+

579.40626

231.3

[M+HCOO]-

641.40720

246.9

[M+CH3COO]-

655.42285

246.1

[M+Na-2H]-

617.38367

232.1

[M]+

596.40845

235.1

[M]-

596.40955

235.1

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

Chembl465416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe