PubChemLite - Ns00116766 (C30H42N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1CNCCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O

InChI

InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)

InChIKey

MKMGKCALCCOODL-UHFFFAOYSA-N

Compound name

1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butylpiperazine-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]+	523.32788	225.0
[M+Na]+	545.30982	221.3
[M-H]-	521.31332	226.6
[M+NH4]+	540.35442	227.0
[M+K]+	561.28376	216.8
[M+H-H2O]+	505.31786	215.4
[M+HCOO]-	567.31880	230.4
[M+CH3COO]-	581.33445	246.0
[M+Na-2H]-	543.29527	220.0
[M]+	522.32005	217.6
[M]-	522.32115	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.32788

225.0

[M+Na]+

545.30982

221.3

[M-H]-

521.31332

226.6

[M+NH4]+

540.35442

227.0

[M+K]+

561.28376

216.8

[M+H-H2O]+

505.31786

215.4

[M+HCOO]-

567.31880

230.4

[M+CH3COO]-

581.33445

246.0

[M+Na-2H]-

543.29527

220.0

[M]+

522.32005

217.6

[M]-

522.32115

217.6

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

Ns00116766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe