Ns00117745 (C36H47N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=C(C=C2)O)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5

InChI

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

InChIKey

VSRLPVFLWVQTHB-UHFFFAOYSA-N

Compound name

N-tert-butyl-1-[2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-[(4-hydroxyphenyl)methyl]-5-oxopentyl]-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]+	630.364976	246.7
[M+Na]+	652.346918	242.3
[M-H]-	628.350424	250.4
[M+NH4]+	647.391523	242.5
[M+K]+	668.320858	237.9
[M+H-H2O]+	612.354960	235.1
[M+HCOO]-	674.355901	249.9
[M+CH3COO]-	688.371551	266.8
[M+Na-2H]-	650.332366	241.0
[M]+	629.35715142	241.3
[M]-	629.35824858	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.364976

246.7

[M+Na]+

652.346918

242.3

[M-H]-

628.350424

250.4

[M+NH4]+

647.391523

242.5

[M+K]+

668.320858

237.9

[M+H-H2O]+

612.354960

235.1

[M+HCOO]-

674.355901

249.9

[M+CH3COO]-

688.371551

266.8

[M+Na-2H]-

650.332366

241.0

[M]+

629.35715142

241.3

[M]-

629.35824858

241.3

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

Ns00117745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe