PubChemLite - 217171-01-2 (C38H53N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1

InChIKey

GCDHMGROXQUFNR-HEVIKAOCSA-N

Compound name

(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide

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]+	600.41598	253.0
[M+Na]+	622.39792	249.0
[M-H]-	598.40142	261.0
[M+NH4]+	617.44252	254.3
[M+K]+	638.37186	247.2
[M+H-H2O]+	582.40596	241.5
[M+HCOO]-	644.40690	266.7
[M+CH3COO]-	658.42255	275.4
[M+Na-2H]-	620.38337	247.8
[M]+	599.40815	256.0
[M]-	599.40925	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.41598

253.0

[M+Na]+

622.39792

249.0

[M-H]-

598.40142

261.0

[M+NH4]+

617.44252

254.3

[M+K]+

638.37186

247.2

[M+H-H2O]+

582.40596

241.5

[M+HCOO]-

644.40690

266.7

[M+CH3COO]-

658.42255

275.4

[M+Na-2H]-

620.38337

247.8

[M]+

599.40815

256.0

[M]-

599.40925

256.0

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

217171-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe