PubChemLite - Chembl372131 (C30H37N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)N)CC3=CC=C(C=C3)N)CC4=CC=CC=C4)O

InChI

InChI=1S/C30H37N5O3/c1-21(2)16-29(37)34-20-28(36)27(17-22-6-4-3-5-7-22)33(18-23-8-12-25(31)13-9-23)30(38)35(34)19-24-10-14-26(32)15-11-24/h3-15,21,27-28,36H,16-20,31-32H2,1-2H3/t27-,28-/m1/s1

InChIKey

BNMVKSXJFVEBRJ-VSGBNLITSA-N

Compound name

(5R,6R)-2,4-bis[(4-aminophenyl)methyl]-5-benzyl-6-hydroxy-1-(3-methylbutanoyl)-1,2,4-triazepan-3-one

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]+	516.29688	233.9
[M+Na]+	538.27882	235.9
[M-H]-	514.28232	241.0
[M+NH4]+	533.32342	233.8
[M+K]+	554.25276	235.3
[M+H-H2O]+	498.28686	220.3
[M+HCOO]-	560.28780	245.0
[M+CH3COO]-	574.30345	249.7
[M+Na-2H]-	536.26427	227.5
[M]+	515.28905	227.1
[M]-	515.29015	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.29688

233.9

[M+Na]+

538.27882

235.9

[M-H]-

514.28232

241.0

[M+NH4]+

533.32342

233.8

[M+K]+

554.25276

235.3

[M+H-H2O]+

498.28686

220.3

[M+HCOO]-

560.28780

245.0

[M+CH3COO]-

574.30345

249.7

[M+Na-2H]-

536.26427

227.5

[M]+

515.28905

227.1

[M]-

515.29015

227.1

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

Chembl372131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe