PubChemLite - Chembl419921 (C30H39N3O4)

Structural Information

Molecular Formula

SMILES

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

InChIKey

JBAWUHGJEUYEHL-DXBVXKBHSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-(5-butanoyl-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]+	506.30135	226.1
[M+Na]+	528.28329	224.5
[M-H]-	504.28679	229.1
[M+NH4]+	523.32789	228.7
[M+K]+	544.25723	220.2
[M+H-H2O]+	488.29133	215.4
[M+HCOO]-	550.29227	237.1
[M+CH3COO]-	564.30792	240.9
[M+Na-2H]-	526.26874	221.0
[M]+	505.29352	226.2
[M]-	505.29462	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.30135

226.1

[M+Na]+

528.28329

224.5

[M-H]-

504.28679

229.1

[M+NH4]+

523.32789

228.7

[M+K]+

544.25723

220.2

[M+H-H2O]+

488.29133

215.4

[M+HCOO]-

550.29227

237.1

[M+CH3COO]-

564.30792

240.9

[M+Na-2H]-

526.26874

221.0

[M]+

505.29352

226.2

[M]-

505.29462

226.2

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

Chembl419921

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe