PubChemLite - Chembl2112555 (C33H42FN3O2S)

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](C(C)C)C(=O)O

InChI

InChI=1S/C33H42FN3O2S/c1-4-29-32(40-30(35-29)17-23-9-6-5-7-10-23)24-13-15-36(16-14-24)19-26-20-37(31(22(2)3)33(38)39)21-28(26)25-11-8-12-27(34)18-25/h5-12,18,22,24,26,28,31H,4,13-17,19-21H2,1-3H3,(H,38,39)/t26-,28+,31+/m0/s1

InChIKey

CMPOHJWPONDMJV-PTYIDMFESA-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-methylbutanoic 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]+	564.30544	237.0
[M+Na]+	586.28738	238.1
[M-H]-	562.29088	245.2
[M+NH4]+	581.33198	239.9
[M+K]+	602.26132	230.8
[M+H-H2O]+	546.29542	225.7
[M+HCOO]-	608.29636	240.0
[M+CH3COO]-	622.31201	240.3
[M+Na-2H]-	584.27283	222.1
[M]+	563.29761	233.8
[M]-	563.29871	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.30544

237.0

[M+Na]+

586.28738

238.1

[M-H]-

562.29088

245.2

[M+NH4]+

581.33198

239.9

[M+K]+

602.26132

230.8

[M+H-H2O]+

546.29542

225.7

[M+HCOO]-

608.29636

240.0

[M+CH3COO]-

622.31201

240.3

[M+Na-2H]-

584.27283

222.1

[M]+

563.29761

233.8

[M]-

563.29871

233.8

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

Chembl2112555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe