PubChemLite - Chembl292905 (C37H37N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=CC=C4)C(=O)NC5=NC=CN5)CC6=CC=CC=C6)O)O

InChI

InChI=1S/C37H37N5O4/c43-33-31(22-26-11-4-1-5-12-26)41(24-28-15-8-3-9-16-28)37(46)42(32(34(33)44)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(45)40-36-38-19-20-39-36/h1-21,31-34,43-44H,22-25H2,(H2,38,39,40,45)/t31-,32-,33+,34+/m1/s1

InChIKey

KGLXFRRLZYLFHH-WZJLIZBTSA-N

Compound name

N-(1H-imidazol-2-yl)-3-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide

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]+	616.29183	253.7
[M+Na]+	638.27377	254.5
[M-H]-	614.27727	263.6
[M+NH4]+	633.31837	248.3
[M+K]+	654.24771	250.8
[M+H-H2O]+	598.28181	238.3
[M+HCOO]-	660.28275	262.1
[M+CH3COO]-	674.29840	254.9
[M+Na-2H]-	636.25922	247.2
[M]+	615.28400	245.8
[M]-	615.28510	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.29183

253.7

[M+Na]+

638.27377

254.5

[M-H]-

614.27727

263.6

[M+NH4]+

633.31837

248.3

[M+K]+

654.24771

250.8

[M+H-H2O]+

598.28181

238.3

[M+HCOO]-

660.28275

262.1

[M+CH3COO]-

674.29840

254.9

[M+Na-2H]-

636.25922

247.2

[M]+

615.28400

245.8

[M]-

615.28510

245.8

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

Chembl292905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe