PubChemLite - Cyclic urea 2 (C35H38N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CCC5=CC=CC=C5)O)O

InChI

InChI=1S/C35H38N2O3/c38-33-31(23-21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)35(40)37(26-30-19-11-4-12-20-30)32(34(33)39)24-22-28-15-7-2-8-16-28/h1-20,31-34,38-39H,21-26H2/t31-,32-,33+,34+/m1/s1

InChIKey

LCUWRKGCTXXCBV-WZJLIZBTSA-N

Compound name

(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(2-phenylethyl)-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]+	535.29555	241.0
[M+Na]+	557.27749	242.3
[M-H]-	533.28099	250.1
[M+NH4]+	552.32209	240.7
[M+K]+	573.25143	238.7
[M+H-H2O]+	517.28553	227.5
[M+HCOO]-	579.28647	251.7
[M+CH3COO]-	593.30212	244.1
[M+Na-2H]-	555.26294	236.2
[M]+	534.28772	234.5
[M]-	534.28882	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.29555

241.0

[M+Na]+

557.27749

242.3

[M-H]-

533.28099

250.1

[M+NH4]+

552.32209

240.7

[M+K]+

573.25143

238.7

[M+H-H2O]+

517.28553

227.5

[M+HCOO]-

579.28647

251.7

[M+CH3COO]-

593.30212

244.1

[M+Na-2H]-

555.26294

236.2

[M]+

534.28772

234.5

[M]-

534.28882

234.5

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

Cyclic urea 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe