PubChemLite - Chembl2112556 (C35H44FN3O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(OC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](CC6CCC6)C(=O)O

InChI

InChI=1S/C35H44FN3O3/c1-2-31-34(42-33(37-31)19-25-8-4-3-5-9-25)26-14-16-38(17-15-26)21-28-22-39(32(35(40)41)18-24-10-6-11-24)23-30(28)27-12-7-13-29(36)20-27/h3-5,7-9,12-13,20,24,26,28,30,32H,2,6,10-11,14-19,21-23H2,1H3,(H,40,41)/t28-,30+,32+/m0/s1

InChIKey

DUPJTNSPHJHTFW-QTKNLHBISA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic 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]+	574.34398	235.8
[M+Na]+	596.32592	233.5
[M-H]-	572.32942	245.8
[M+NH4]+	591.37052	229.3
[M+K]+	612.29986	230.7
[M+H-H2O]+	556.33396	217.2
[M+HCOO]-	618.33490	240.6
[M+CH3COO]-	632.35055	237.9
[M+Na-2H]-	594.31137	221.7
[M]+	573.33615	237.9
[M]-	573.33725	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.34398

235.8

[M+Na]+

596.32592

233.5

[M-H]-

572.32942

245.8

[M+NH4]+

591.37052

229.3

[M+K]+

612.29986

230.7

[M+H-H2O]+

556.33396

217.2

[M+HCOO]-

618.33490

240.6

[M+CH3COO]-

632.35055

237.9

[M+Na-2H]-

594.31137

221.7

[M]+

573.33615

237.9

[M]-

573.33725

237.9

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

Chembl2112556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe