PubChemLite - Chembl499793 (C36H48N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=CC=C1)C2=NNC(=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C6CCCCC6)C(=O)O

InChI

InChI=1S/C36H48N4O2/c1-36(2,30-16-10-5-11-17-30)33-22-32(37-38-33)27-18-20-39(21-19-27)23-29-24-40(25-31(29)26-12-6-3-7-13-26)34(35(41)42)28-14-8-4-9-15-28/h3,5-7,10-13,16-17,22,27-29,31,34H,4,8-9,14-15,18-21,23-25H2,1-2H3,(H,37,38)(H,41,42)/t29-,31+,34+/m0/s1

InChIKey

ILSXRTHCNZMMFN-JUERCWOXSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-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]+	569.38503	236.0
[M+Na]+	591.36697	231.1
[M-H]-	567.37047	243.8
[M+NH4]+	586.41157	233.9
[M+K]+	607.34091	223.4
[M+H-H2O]+	551.37501	222.0
[M+HCOO]-	613.37595	236.4
[M+CH3COO]-	627.39160	236.2
[M+Na-2H]-	589.35242	223.8
[M]+	568.37720	222.7
[M]-	568.37830	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38503

236.0

[M+Na]+

591.36697

231.1

[M-H]-

567.37047

243.8

[M+NH4]+

586.41157

233.9

[M+K]+

607.34091

223.4

[M+H-H2O]+

551.37501

222.0

[M+HCOO]-

613.37595

236.4

[M+CH3COO]-

627.39160

236.2

[M+Na-2H]-

589.35242

223.8

[M]+

568.37720

222.7

[M]-

568.37830

222.7

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

Chembl499793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe