PubChemLite - Substituted cyclic urea 63 (C35H50N2O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5CCCCC5)O)O

InChI

InChI=1S/C35H50N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h11-18,25-26,31-34,38-41H,1-10,19-24H2/t31-,32-,33+,34+/m1/s1

InChIKey

CLIJYYKSHOUGGU-WZJLIZBTSA-N

Compound name

(4R,5S,6S,7R)-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-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]+	579.37923	249.1
[M+Na]+	601.36117	245.0
[M-H]-	577.36467	254.2
[M+NH4]+	596.40577	245.7
[M+K]+	617.33511	243.1
[M+H-H2O]+	561.36921	235.8
[M+HCOO]-	623.37015	249.3
[M+CH3COO]-	637.38580	248.4
[M+Na-2H]-	599.34662	237.6
[M]+	578.37140	235.3
[M]-	578.37250	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.37923

249.1

[M+Na]+

601.36117

245.0

[M-H]-

577.36467

254.2

[M+NH4]+

596.40577

245.7

[M+K]+

617.33511

243.1

[M+H-H2O]+

561.36921

235.8

[M+HCOO]-

623.37015

249.3

[M+CH3COO]-

637.38580

248.4

[M+Na-2H]-

599.34662

237.6

[M]+

578.37140

235.3

[M]-

578.37250

235.3

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

Substituted cyclic urea 63

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe