PubChemLite - Chembl104285 (C28H35N3O4)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t22-,23+,25+/m1/s1

InChIKey

XMMAYOOSKOYKKV-CUYJMHBOSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-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]+	478.27004	217.6
[M+Na]+	500.25198	216.9
[M-H]-	476.25548	221.0
[M+NH4]+	495.29658	221.4
[M+K]+	516.22592	213.0
[M+H-H2O]+	460.26002	207.3
[M+HCOO]-	522.26096	229.3
[M+CH3COO]-	536.27661	235.3
[M+Na-2H]-	498.23743	213.5
[M]+	477.26221	217.1
[M]-	477.26331	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.27004

217.6

[M+Na]+

500.25198

216.9

[M-H]-

476.25548

221.0

[M+NH4]+

495.29658

221.4

[M+K]+

516.22592

213.0

[M+H-H2O]+

460.26002

207.3

[M+HCOO]-

522.26096

229.3

[M+CH3COO]-

536.27661

235.3

[M+Na-2H]-

498.23743

213.5

[M]+

477.26221

217.1

[M]-

477.26331

217.1

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

Chembl104285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe