PubChemLite - Chembl511494 (C34H43N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=NC=C(S5)CC6=CC=CC=C6

InChI

InChI=1S/C34H43N3O2S/c38-34(39)32(27-14-8-3-9-15-27)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-28(17-19-36)33-35-21-30(40-33)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31-32H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,32+/m0/s1

InChIKey

KLPCQOKCNZJSOQ-JIZBBPSKSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic 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]+	558.31488	232.2
[M+Na]+	580.29682	229.9
[M-H]-	556.30032	242.7
[M+NH4]+	575.34142	233.9
[M+K]+	596.27076	222.6
[M+H-H2O]+	540.30486	220.3
[M+HCOO]-	602.30580	234.2
[M+CH3COO]-	616.32145	234.4
[M+Na-2H]-	578.28227	218.9
[M]+	557.30705	223.1
[M]-	557.30815	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.31488

232.2

[M+Na]+

580.29682

229.9

[M-H]-

556.30032

242.7

[M+NH4]+

575.34142

233.9

[M+K]+

596.27076

222.6

[M+H-H2O]+

540.30486

220.3

[M+HCOO]-

602.30580

234.2

[M+CH3COO]-

616.32145

234.4

[M+Na-2H]-

578.28227

218.9

[M]+

557.30705

223.1

[M]-

557.30815

223.1

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

Chembl511494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe