PubChemLite - Chembl514848 (C23H23F2N3OS)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]1C2=C(N=C(S2)N)C3=CC=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H23F2N3OS/c24-18-7-3-15(4-8-18)20(29)2-1-12-28-13-11-17(14-28)22-21(27-23(26)30-22)16-5-9-19(25)10-6-16/h3-10,17H,1-2,11-14H2,(H2,26,27)/t17-/m1/s1

InChIKey

PMIAIKWRXUGRQG-QGZVFWFLSA-N

Compound name

4-[(3R)-3-[2-amino-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

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]+	428.16026	201.7
[M+Na]+	450.14220	211.9
[M+NH4]+	445.18680	207.6
[M+K]+	466.11614	205.9
[M-H]-	426.14570	205.4
[M+Na-2H]-	448.12765	207.6
[M]+	427.15243	204.4
[M]-	427.15353	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16026

201.7

[M+Na]+

450.14220

211.9

[M+NH4]+

445.18680

207.6

[M+K]+

466.11614

205.9

[M-H]-

426.14570

205.4

[M+Na-2H]-

448.12765

207.6

[M]+

427.15243

204.4

[M]-

427.15353

204.4

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

Chembl514848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe