PubChemLite - Chembl77568 (C29H40N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C29H40N4O7/c1-28(2,3)39-26(37)30-24(35)32(17-21-13-9-7-10-14-21)19-23(34)20-33(18-22-15-11-8-12-16-22)25(36)31-27(38)40-29(4,5)6/h7-16,23,34H,17-20H2,1-6H3,(H,30,35,37)(H,31,36,38)

InChIKey

PQRNYUULMZGGEH-UHFFFAOYSA-N

Compound name

tert-butyl N-[benzyl-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]amino]-2-hydroxypropyl]carbamoyl]carbamate

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]+	557.29698	232.7
[M+Na]+	579.27892	228.9
[M-H]-	555.28242	238.5
[M+NH4]+	574.32352	235.5
[M+K]+	595.25286	232.1
[M+H-H2O]+	539.28696	222.6
[M+HCOO]-	601.28790	249.8
[M+CH3COO]-	615.30355	260.9
[M+Na-2H]-	577.26437	231.5
[M]+	556.28915	236.9
[M]-	556.29025	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.29698

232.7

[M+Na]+

579.27892

228.9

[M-H]-

555.28242

238.5

[M+NH4]+

574.32352

235.5

[M+K]+

595.25286

232.1

[M+H-H2O]+

539.28696

222.6

[M+HCOO]-

601.28790

249.8

[M+CH3COO]-

615.30355

260.9

[M+Na-2H]-

577.26437

231.5

[M]+

556.28915

236.9

[M]-

556.29025

236.9

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

Chembl77568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe