PubChemLite - Chembl108226 (C32H41N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C3=NC=C(N3)C(=O)C(C)(C)C=C)O

InChI

InChI=1S/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/t24-,25+,27+/m1/s1

InChIKey

ZTJFGNIMOPUQFL-OBDYRVMHSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-[5-(2,2-dimethylbut-3-enoyl)-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]+	532.31698	231.4
[M+Na]+	554.29892	229.5
[M-H]-	530.30242	234.4
[M+NH4]+	549.34352	232.9
[M+K]+	570.27286	225.2
[M+H-H2O]+	514.30696	221.4
[M+HCOO]-	576.30790	240.3
[M+CH3COO]-	590.32355	246.4
[M+Na-2H]-	552.28437	227.0
[M]+	531.30915	231.1
[M]-	531.31025	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.31698

231.4

[M+Na]+

554.29892

229.5

[M-H]-

530.30242

234.4

[M+NH4]+

549.34352

232.9

[M+K]+

570.27286

225.2

[M+H-H2O]+

514.30696

221.4

[M+HCOO]-

576.30790

240.3

[M+CH3COO]-

590.32355

246.4

[M+Na-2H]-

552.28437

227.0

[M]+

531.30915

231.1

[M]-

531.31025

231.1

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

Chembl108226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe