PubChemLite - N-(4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide (C22H30BrN3O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)N3CCOCC3)C

InChI

InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

InChIKey

DELARNBPJXTDBD-IYBDPMFKSA-N

Compound name

N-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide

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]+	480.14925	208.6
[M+Na]+	502.13119	211.9
[M-H]-	478.13469	216.2
[M+NH4]+	497.17579	215.2
[M+K]+	518.10513	201.7
[M+H-H2O]+	462.13923	204.0
[M+HCOO]-	524.14017	216.7
[M+CH3COO]-	538.15582	233.2
[M+Na-2H]-	500.11664	205.2
[M]+	479.14142	222.1
[M]-	479.14252	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14925

208.6

[M+Na]+

502.13119

211.9

[M-H]-

478.13469

216.2

[M+NH4]+

497.17579

215.2

[M+K]+

518.10513

201.7

[M+H-H2O]+

462.13923

204.0

[M+HCOO]-

524.14017

216.7

[M+CH3COO]-

538.15582

233.2

[M+Na-2H]-

500.11664

205.2

[M]+

479.14142

222.1

[M]-

479.14252

222.1

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

N-(4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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