PubChemLite - Chembl2112553 (C35H44FN3O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(SC(=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/C35H44FN3O2S/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

HDJFNWIPUIQENQ-QTKNLHBISA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-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]+	590.32112	237.2
[M+Na]+	612.30306	235.2
[M-H]-	588.30656	246.4
[M+NH4]+	607.34766	232.3
[M+K]+	628.27700	230.8
[M+H-H2O]+	572.31110	219.3
[M+HCOO]-	634.31204	238.8
[M+CH3COO]-	648.32769	238.9
[M+Na-2H]-	610.28851	221.7
[M]+	589.31329	240.3
[M]-	589.31439	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.32112

237.2

[M+Na]+

612.30306

235.2

[M-H]-

588.30656

246.4

[M+NH4]+

607.34766

232.3

[M+K]+

628.27700

230.8

[M+H-H2O]+

572.31110

219.3

[M+HCOO]-

634.31204

238.8

[M+CH3COO]-

648.32769

238.9

[M+Na-2H]-

610.28851

221.7

[M]+

589.31329

240.3

[M]-

589.31439

240.3

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

Chembl2112553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe