PubChemLite - Chembl108016 (C30H39N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=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/C30H39N3O4/c1-20(2)27(35)25-19-31-28(32-25)23(16-21-12-8-6-9-13-21)18-26(34)24(17-22-14-10-7-11-15-22)33-29(36)37-30(3,4)5/h6-15,19-20,23-24,26,34H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24+,26+/m1/s1

InChIKey

VPTBEKCSKNATMF-USZFVNFHSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-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]+	506.30135	225.1
[M+Na]+	528.28329	223.2
[M-H]-	504.28679	228.3
[M+NH4]+	523.32789	227.6
[M+K]+	544.25723	219.7
[M+H-H2O]+	488.29133	214.8
[M+HCOO]-	550.29227	235.2
[M+CH3COO]-	564.30792	241.9
[M+Na-2H]-	526.26874	219.1
[M]+	505.29352	224.8
[M]-	505.29462	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.30135

225.1

[M+Na]+

528.28329

223.2

[M-H]-

504.28679

228.3

[M+NH4]+

523.32789

227.6

[M+K]+

544.25723

219.7

[M+H-H2O]+

488.29133

214.8

[M+HCOO]-

550.29227

235.2

[M+CH3COO]-

564.30792

241.9

[M+Na-2H]-

526.26874

219.1

[M]+

505.29352

224.8

[M]-

505.29462

224.8

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

Chembl108016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe