PubChemLite - (2r)-2-(3-biphenylyl)-n-{(2r)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide (C26H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C1=CC=CC(=C1)C2=CC=CC=C2)C(=O)NC[C@H](CNS(=O)(=O)C3=CC=CC=N3)O

InChI

InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1

InChIKey

YCDHZDINQZLSRR-DNQXCXABSA-N

Compound name

(2R)-N-[(2R)-2-hydroxy-3-(pyridin-2-ylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

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]+	482.21080	213.5
[M+Na]+	504.19274	213.9
[M-H]-	480.19624	218.8
[M+NH4]+	499.23734	217.3
[M+K]+	520.16668	208.8
[M+H-H2O]+	464.20078	202.9
[M+HCOO]-	526.20172	224.9
[M+CH3COO]-	540.21737	237.9
[M+Na-2H]-	502.17819	213.6
[M]+	481.20297	214.3
[M]-	481.20407	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.21080

213.5

[M+Na]+

504.19274

213.9

[M-H]-

480.19624

218.8

[M+NH4]+

499.23734

217.3

[M+K]+

520.16668

208.8

[M+H-H2O]+

464.20078

202.9

[M+HCOO]-

526.20172

224.9

[M+CH3COO]-

540.21737

237.9

[M+Na-2H]-

502.17819

213.6

[M]+

481.20297

214.3

[M]-

481.20407

214.3

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

(2r)-2-(3-biphenylyl)-n-{(2r)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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