PubChemLite - 1-(2-hydroxy-1-phenylethyl)-3-{2-[3-(2-{[(2-hydroxy-1-phenylethyl)carbamoyl]amino}propan-2-yl)phenyl]propan-2-yl}urea (C30H38N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=CC=C1)C(C)(C)NC(=O)NC(CO)C2=CC=CC=C2)NC(=O)NC(CO)C3=CC=CC=C3

InChI

InChI=1S/C30H38N4O4/c1-29(2,33-27(37)31-25(19-35)21-12-7-5-8-13-21)23-16-11-17-24(18-23)30(3,4)34-28(38)32-26(20-36)22-14-9-6-10-15-22/h5-18,25-26,35-36H,19-20H2,1-4H3,(H2,31,33,37)(H2,32,34,38)

InChIKey

HBYGKMKYYXZXIS-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

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]+	519.29658	222.7
[M+Na]+	541.27852	219.5
[M-H]-	517.28202	227.8
[M+NH4]+	536.32312	224.7
[M+K]+	557.25246	216.9
[M+H-H2O]+	501.28656	212.5
[M+HCOO]-	563.28750	237.9
[M+CH3COO]-	577.30315	251.4
[M+Na-2H]-	539.26397	224.3
[M]+	518.28875	219.1
[M]-	518.28985	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.29658

222.7

[M+Na]+

541.27852

219.5

[M-H]-

517.28202

227.8

[M+NH4]+

536.32312

224.7

[M+K]+

557.25246

216.9

[M+H-H2O]+

501.28656

212.5

[M+HCOO]-

563.28750

237.9

[M+CH3COO]-

577.30315

251.4

[M+Na-2H]-

539.26397

224.3

[M]+

518.28875

219.1

[M]-

518.28985

219.1

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

1-(2-hydroxy-1-phenylethyl)-3-{2-[3-(2-{[(2-hydroxy-1-phenylethyl)carbamoyl]amino}propan-2-yl)phenyl]propan-2-yl}urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe