PubChemLite - Chembl369189 (C38H52N4O2)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C(=N1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)[C@H](C5CCCCC5)C(=O)O)CCC6=CC=CC=C6

InChI

InChI=1S/C38H52N4O2/c1-2-22-42-27-33(19-18-29-12-6-3-7-13-29)36(39-42)31-20-23-40(24-21-31)25-34-26-41(28-35(34)30-14-8-4-9-15-30)37(38(43)44)32-16-10-5-11-17-32/h3-4,6-9,12-15,27,31-32,34-35,37H,2,5,10-11,16-26,28H2,1H3,(H,43,44)/t34-,35+,37+/m0/s1

InChIKey

KDBYGNXOSUZUDJ-UQDPWRLZSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-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	246.7
[M+Na]+	619.39822	241.8
[M-H]-	595.40172	255.2
[M+NH4]+	614.44282	244.2
[M+K]+	635.37216	233.6
[M+H-H2O]+	579.40626	231.1
[M+HCOO]-	641.40720	249.3
[M+CH3COO]-	655.42285	246.6
[M+Na-2H]-	617.38367	231.4
[M]+	596.40845	236.2
[M]-	596.40955	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.41628

246.7

[M+Na]+

619.39822

241.8

[M-H]-

595.40172

255.2

[M+NH4]+

614.44282

244.2

[M+K]+

635.37216

233.6

[M+H-H2O]+

579.40626

231.1

[M+HCOO]-

641.40720

249.3

[M+CH3COO]-

655.42285

246.6

[M+Na-2H]-

617.38367

231.4

[M]+

596.40845

236.2

[M]-

596.40955

236.2

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

Chembl369189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe