PubChemLite - Schembl13538499 (C34H35N3O5)

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)C(=O)O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C34H35N3O5/c35-28-16-8-14-26(18-28)22-37-30(20-24-11-5-2-6-12-24)32(39)31(38)29(19-23-9-3-1-4-10-23)36(34(37)42)21-25-13-7-15-27(17-25)33(40)41/h1-18,29-32,38-39H,19-22,35H2,(H,40,41)/t29-,30-,31+,32+/m1/s1

InChIKey

NWRRBQVONMQGGC-ZRTHHSRSSA-N

Compound name

3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoic acid

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]+	566.26498	245.2
[M+Na]+	588.24692	246.7
[M-H]-	564.25042	254.0
[M+NH4]+	583.29152	242.9
[M+K]+	604.22086	245.9
[M+H-H2O]+	548.25496	232.1
[M+HCOO]-	610.25590	254.9
[M+CH3COO]-	624.27155	247.8
[M+Na-2H]-	586.23237	238.8
[M]+	565.25715	238.1
[M]-	565.25825	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.26498

245.2

[M+Na]+

588.24692

246.7

[M-H]-

564.25042

254.0

[M+NH4]+

583.29152

242.9

[M+K]+

604.22086

245.9

[M+H-H2O]+

548.25496

232.1

[M+HCOO]-

610.25590

254.9

[M+CH3COO]-

624.27155

247.8

[M+Na-2H]-

586.23237

238.8

[M]+

565.25715

238.1

[M]-

565.25825

238.1

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

Schembl13538499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe