PubChemLite - Chembl471542 (C34H43N3O3)

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=NOC(=C5)CC6=CC=CC=C6

InChI

InChI=1S/C34H43N3O3/c38-34(39)33(28-14-8-3-9-15-28)37-23-29(31(24-37)26-12-6-2-7-13-26)22-36-18-16-27(17-19-36)32-21-30(40-35-32)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31,33H,3,8-9,14-20,22-24H2,(H,38,39)/t29-,31+,33+/m0/s1

InChIKey

SQNGVTMRTJBMIQ-KCTCJIHVSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1,2-oxazol-3-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]+	542.33772	230.1
[M+Na]+	564.31966	226.4
[M-H]-	540.32316	240.9
[M+NH4]+	559.36426	229.7
[M+K]+	580.29360	220.8
[M+H-H2O]+	524.32770	216.4
[M+HCOO]-	586.32864	234.8
[M+CH3COO]-	600.34429	232.2
[M+Na-2H]-	562.30511	217.7
[M]+	541.32989	219.5
[M]-	541.33099	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.33772

230.1

[M+Na]+

564.31966

226.4

[M-H]-

540.32316

240.9

[M+NH4]+

559.36426

229.7

[M+K]+

580.29360

220.8

[M+H-H2O]+

524.32770

216.4

[M+HCOO]-

586.32864

234.8

[M+CH3COO]-

600.34429

232.2

[M+Na-2H]-

562.30511

217.7

[M]+

541.32989

219.5

[M]-

541.33099

219.5

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

Chembl471542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe