PubChemLite - Chembl71852 (C29H41N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C

InChI

InChI=1S/C29H41N3O5/c1-20(2)31-26(34)17-23(29(3,4)5)27(35)30-18-25(33)24(16-21-12-8-6-9-13-21)32-28(36)37-19-22-14-10-7-11-15-22/h6-15,20,23-25,33H,16-19H2,1-5H3,(H,30,35)(H,31,34)(H,32,36)/t23-,24-,25+/m0/s1

InChIKey

LZNQWTXLCBDEDL-CCDWMCETSA-N

Compound name

benzyl N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]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]+	512.31191	228.2
[M+Na]+	534.29385	224.0
[M-H]-	510.29735	230.9
[M+NH4]+	529.33845	231.5
[M+K]+	550.26779	223.3
[M+H-H2O]+	494.30189	218.4
[M+HCOO]-	556.30283	242.2
[M+CH3COO]-	570.31848	250.6
[M+Na-2H]-	532.27930	223.0
[M]+	511.30408	228.3
[M]-	511.30518	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.31191

228.2

[M+Na]+

534.29385

224.0

[M-H]-

510.29735

230.9

[M+NH4]+

529.33845

231.5

[M+K]+

550.26779

223.3

[M+H-H2O]+

494.30189

218.4

[M+HCOO]-

556.30283

242.2

[M+CH3COO]-

570.31848

250.6

[M+Na-2H]-

532.27930

223.0

[M]+

511.30408

228.3

[M]-

511.30518

228.3

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

Chembl71852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe