Schembl6712577 (C33H45N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(C(C)C)NC(=O)OC(C)(C)C)O)NC(=O)C2=NC3=CC=CC=C3C=C2

InChI

InChI=1S/C33H45N5O5/c1-21(2)29(36-30(40)26-18-17-24-15-11-12-16-25(24)34-26)31(41)35-27(19-23-13-9-8-10-14-23)28(39)20-38(22(3)4)37-32(42)43-33(5,6)7/h8-18,21-22,27-29,39H,19-20H2,1-7H3,(H,35,41)(H,36,40)(H,37,42)/t27-,28+,29-/m0/s1

InChIKey

PZXDYJUJQJKMMX-NHKHRBQYSA-N

Compound name

tert-butyl N-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-propan-2-ylamino]carbamate

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]+	592.349316	242.4
[M+Na]+	614.331258	237.0
[M-H]-	590.334764	245.9
[M+NH4]+	609.375863	242.2
[M+K]+	630.305198	238.4
[M+H-H2O]+	574.339300	231.9
[M+HCOO]-	636.340241	253.8
[M+CH3COO]-	650.355891	272.8
[M+Na-2H]-	612.316706	238.5
[M]+	591.34149142	243.5
[M]-	591.34258858	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.349316

242.4

[M+Na]+

614.331258

237.0

[M-H]-

590.334764

245.9

[M+NH4]+

609.375863

242.2

[M+K]+

630.305198

238.4

[M+H-H2O]+

574.339300

231.9

[M+HCOO]-

636.340241

253.8

[M+CH3COO]-

650.355891

272.8

[M+Na-2H]-

612.316706

238.5

[M]+

591.34149142

243.5

[M]-

591.34258858

243.5

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

Schembl6712577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe