Ns00116990 (C36H47N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=C[N+](=CC=C5)[O-]

InChI

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

InChIKey

COILGLLTSZXSAH-UHFFFAOYSA-N

Compound name

1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-[(1-oxidopyridin-1-ium-3-yl)methyl]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]+	630.364976	246.6
[M+Na]+	652.346918	240.6
[M-H]-	628.350424	250.1
[M+NH4]+	647.391523	241.7
[M+K]+	668.320858	230.9
[M+H-H2O]+	612.354960	238.7
[M+HCOO]-	674.355901	250.0
[M+CH3COO]-	688.371551	257.1
[M+Na-2H]-	650.332366	244.1
[M]+	629.35715142	238.3
[M]-	629.35824858	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.364976

246.6

[M+Na]+

652.346918

240.6

[M-H]-

628.350424

250.1

[M+NH4]+

647.391523

241.7

[M+K]+

668.320858

230.9

[M+H-H2O]+

612.354960

238.7

[M+HCOO]-

674.355901

250.0

[M+CH3COO]-

688.371551

257.1

[M+Na-2H]-

650.332366

244.1

[M]+

629.35715142

238.3

[M]-

629.35824858

238.3

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

Ns00116990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe