PubChemLite - Chembl80098 (C29H37N3O4)

Structural Information

Molecular Formula

SMILES

CCC(=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/C29H37N3O4/c1-5-25(33)24-19-30-27(31-24)22(16-20-12-8-6-9-13-20)18-26(34)23(17-21-14-10-7-11-15-21)32-28(35)36-29(2,3)4/h6-15,19,22-23,26,34H,5,16-18H2,1-4H3,(H,30,31)(H,32,35)/t22-,23+,26+/m1/s1

InChIKey

DPECAGOZWVVRQT-UMFSSWHCSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propanoyl-1H-imidazol-2-yl)hexan-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]+	492.28568	221.8
[M+Na]+	514.26762	220.7
[M-H]-	490.27112	225.1
[M+NH4]+	509.31222	225.0
[M+K]+	530.24156	216.6
[M+H-H2O]+	474.27566	211.4
[M+HCOO]-	536.27660	233.2
[M+CH3COO]-	550.29225	238.1
[M+Na-2H]-	512.25307	217.3
[M]+	491.27785	221.7
[M]-	491.27895	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.28568

221.8

[M+Na]+

514.26762

220.7

[M-H]-

490.27112

225.1

[M+NH4]+

509.31222

225.0

[M+K]+

530.24156

216.6

[M+H-H2O]+

474.27566

211.4

[M+HCOO]-

536.27660

233.2

[M+CH3COO]-

550.29225

238.1

[M+Na-2H]-

512.25307

217.3

[M]+

491.27785

221.7

[M]-

491.27895

221.7

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

Chembl80098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe