PubChemLite - Ns00116987 (C36H47N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(C(C4=CC=CC=C34)O)O)O)CC5=CN=CC=C5

InChI

InChI=1S/C36H47N5O5/c1-36(2,3)39-35(46)30-23-40(21-25-12-9-15-37-20-25)16-17-41(30)22-27(42)19-26(18-24-10-5-4-6-11-24)34(45)38-31-28-13-7-8-14-29(28)32(43)33(31)44/h4-15,20,26-27,30-33,42-44H,16-19,21-23H2,1-3H3,(H,38,45)(H,39,46)

InChIKey

QXNGFJFTQLQPEM-UHFFFAOYSA-N

Compound name

1-[4-benzyl-5-[(2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-hydroxy-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

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]+	630.36498	246.7
[M+Na]+	652.34692	242.3
[M-H]-	628.35042	250.4
[M+NH4]+	647.39152	242.5
[M+K]+	668.32086	237.9
[M+H-H2O]+	612.35496	235.1
[M+HCOO]-	674.35590	249.9
[M+CH3COO]-	688.37155	266.8
[M+Na-2H]-	650.33237	241.0
[M]+	629.35715	241.3
[M]-	629.35825	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.36498

246.7

[M+Na]+

652.34692

242.3

[M-H]-

628.35042

250.4

[M+NH4]+

647.39152

242.5

[M+K]+

668.32086

237.9

[M+H-H2O]+

612.35496

235.1

[M+HCOO]-

674.35590

249.9

[M+CH3COO]-

688.37155

266.8

[M+Na-2H]-

650.33237

241.0

[M]+

629.35715

241.3

[M]-

629.35825

241.3

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

Ns00116987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe