PubChemLite - Chembl277034 (C31H38N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3)O

InChI

InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1

InChIKey

SDOJFPSFHFRQPP-PKTNWEFCSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]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]+	503.29045	225.8
[M+Na]+	525.27239	222.8
[M-H]-	501.27589	231.5
[M+NH4]+	520.31699	229.3
[M+K]+	541.24633	219.4
[M+H-H2O]+	485.28043	214.8
[M+HCOO]-	547.28137	240.6
[M+CH3COO]-	561.29702	244.6
[M+Na-2H]-	523.25784	223.6
[M]+	502.28262	225.0
[M]-	502.28372	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29045

225.8

[M+Na]+

525.27239

222.8

[M-H]-

501.27589

231.5

[M+NH4]+

520.31699

229.3

[M+K]+

541.24633

219.4

[M+H-H2O]+

485.28043

214.8

[M+HCOO]-

547.28137

240.6

[M+CH3COO]-

561.29702

244.6

[M+Na-2H]-

523.25784

223.6

[M]+

502.28262

225.0

[M]-

502.28372

225.0

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

Chembl277034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe