PubChemLite - Chembl448480 (C28H37N3O4)

Structural Information

Molecular Formula

SMILES

CC(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)O

InChI

InChI=1S/C28H37N3O4/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/h5-14,18-19,22-23,25,32-33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/t19?,22-,23+,25+/m1/s1

InChIKey

IZBZXMFQVPZEGF-JYJNSPSNSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(1-hydroxyethyl)-1H-imidazol-2-yl]-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]+	480.28568	217.8
[M+Na]+	502.26762	216.4
[M-H]-	478.27112	219.9
[M+NH4]+	497.31222	220.9
[M+K]+	518.24156	212.5
[M+H-H2O]+	462.27566	207.8
[M+HCOO]-	524.27660	227.9
[M+CH3COO]-	538.29225	233.9
[M+Na-2H]-	500.25307	213.4
[M]+	479.27785	216.2
[M]-	479.27895	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.28568

217.8

[M+Na]+

502.26762

216.4

[M-H]-

478.27112

219.9

[M+NH4]+

497.31222

220.9

[M+K]+

518.24156

212.5

[M+H-H2O]+

462.27566

207.8

[M+HCOO]-

524.27660

227.9

[M+CH3COO]-

538.29225

233.9

[M+Na-2H]-

500.25307

213.4

[M]+

479.27785

216.2

[M]-

479.27895

216.2

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

Chembl448480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe