PubChemLite - Chembl104523 (C30H41N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(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/C30H41N3O4/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/h6-15,19-20,23-24,26-27,34-35H,16-18H2,1-5H3,(H,31,32)(H,33,36)/t23-,24+,26+,27?/m1/s1

InChIKey

ICRGHZIYDWWKSI-VOLZXVPISA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(1-hydroxy-2-methylpropyl)-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]+	508.31698	225.3
[M+Na]+	530.29892	222.7
[M-H]-	506.30242	227.2
[M+NH4]+	525.34352	227.2
[M+K]+	546.27286	219.2
[M+H-H2O]+	490.30696	215.4
[M+HCOO]-	552.30790	233.8
[M+CH3COO]-	566.32355	240.5
[M+Na-2H]-	528.28437	219.0
[M]+	507.30915	223.9
[M]-	507.31025	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.31698

225.3

[M+Na]+

530.29892

222.7

[M-H]-

506.30242

227.2

[M+NH4]+

525.34352

227.2

[M+K]+

546.27286

219.2

[M+H-H2O]+

490.30696

215.4

[M+HCOO]-

552.30790

233.8

[M+CH3COO]-

566.32355

240.5

[M+Na-2H]-

528.28437

219.0

[M]+

507.30915

223.9

[M]-

507.31025

223.9

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

Chembl104523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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