PubChemLite - Chembl511493 (C33H41N3O2S)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(S5)CC6=CC=CC=C6

InChI

InChI=1S/C33H41N3O2S/c37-33(38)30(18-24-10-7-11-24)36-22-28(29(23-36)26-12-5-2-6-13-26)21-35-16-14-27(15-17-35)31-20-34-32(39-31)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-30H,7,10-11,14-19,21-23H2,(H,37,38)/t28-,29+,30+/m0/s1

InChIKey

UUQGJUFZXHHWRQ-FRXPANAUSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-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]+	544.29921	223.1
[M+Na]+	566.28115	220.6
[M-H]-	542.28465	233.4
[M+NH4]+	561.32575	219.7
[M+K]+	582.25509	217.1
[M+H-H2O]+	526.28919	206.0
[M+HCOO]-	588.29013	226.7
[M+CH3COO]-	602.30578	225.9
[M+Na-2H]-	564.26660	210.6
[M]+	543.29138	225.7
[M]-	543.29248	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.29921

223.1

[M+Na]+

566.28115

220.6

[M-H]-

542.28465

233.4

[M+NH4]+

561.32575

219.7

[M+K]+

582.25509

217.1

[M+H-H2O]+

526.28919

206.0

[M+HCOO]-

588.29013

226.7

[M+CH3COO]-

602.30578

225.9

[M+Na-2H]-

564.26660

210.6

[M]+

543.29138

225.7

[M]-

543.29248

225.7

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

Chembl511493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe