PubChemLite - Dmpc cyclic urea 121 (C31H44N4O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CCN3CCOCC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C31H44N4O5/c36-29-27(23-25-7-3-1-4-8-25)34(13-11-32-15-19-39-20-16-32)31(38)35(14-12-33-17-21-40-22-18-33)28(30(29)37)24-26-9-5-2-6-10-26/h1-10,27-30,36-37H,11-24H2/t27-,28-,29+,30+/m1/s1

InChIKey

XFJDWPUDCKDRDP-XAZDILKDSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-morpholin-4-ylethyl)-1,3-diazepan-2-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]+	553.33848	241.9
[M+Na]+	575.32042	239.5
[M-H]-	551.32392	248.1
[M+NH4]+	570.36502	235.3
[M+K]+	591.29436	239.4
[M+H-H2O]+	535.32846	225.1
[M+HCOO]-	597.32940	242.0
[M+CH3COO]-	611.34505	242.1
[M+Na-2H]-	573.30587	234.2
[M]+	552.33065	231.2
[M]-	552.33175	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.33848

241.9

[M+Na]+

575.32042

239.5

[M-H]-

551.32392

248.1

[M+NH4]+

570.36502

235.3

[M+K]+

591.29436

239.4

[M+H-H2O]+

535.32846

225.1

[M+HCOO]-

597.32940

242.0

[M+CH3COO]-

611.34505

242.1

[M+Na-2H]-

573.30587

234.2

[M]+

552.33065

231.2

[M]-

552.33175

231.2

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

Dmpc cyclic urea 121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe