PubChemLite - Schembl14087792 (C22H26BrN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)[C@@H]3CCCN3C(=O)C4=NON=C4)C

InChI

InChI=1S/C22H26BrN5O4/c1-13-8-14(2)12-27(11-13)21(30)16-9-15(23)5-6-17(16)25-20(29)19-4-3-7-28(19)22(31)18-10-24-32-26-18/h5-6,9-10,13-14,19H,3-4,7-8,11-12H2,1-2H3,(H,25,29)/t13-,14+,19-/m0/s1

InChIKey

ISKJJRZNJKVGSO-KSMMKXTCSA-N

Compound name

(2S)-N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-1-(1,2,5-oxadiazole-3-carbonyl)pyrrolidine-2-carboxamide

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]+	504.12410	210.2
[M+Na]+	526.10604	215.9
[M-H]-	502.10954	220.6
[M+NH4]+	521.15064	216.9
[M+K]+	542.07998	206.3
[M+H-H2O]+	486.11408	206.4
[M+HCOO]-	548.11502	220.3
[M+CH3COO]-	562.13067	235.0
[M+Na-2H]-	524.09149	204.2
[M]+	503.11627	225.5
[M]-	503.11737	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.12410

210.2

[M+Na]+

526.10604

215.9

[M-H]-

502.10954

220.6

[M+NH4]+

521.15064

216.9

[M+K]+

542.07998

206.3

[M+H-H2O]+

486.11408

206.4

[M+HCOO]-

548.11502

220.3

[M+CH3COO]-

562.13067

235.0

[M+Na-2H]-

524.09149

204.2

[M]+

503.11627

225.5

[M]-

503.11737

225.5

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

Schembl14087792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe