PubChemLite - Chembl305317 (C32H41N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@H](CO)C2=CC=CC=C2)NCC3=CC=C(C=C3)OC)O

InChI

InChI=1S/C32H41N3O6/c1-32(2,3)41-31(39)35-26(19-22-11-7-5-8-12-22)29(37)28(33-20-23-15-17-25(40-4)18-16-23)30(38)34-27(21-36)24-13-9-6-10-14-24/h5-18,26-29,33,36-37H,19-21H2,1-4H3,(H,34,38)(H,35,39)/t26-,27+,28+,29+/m0/s1

InChIKey

NNLTXVXMGVCNIY-AMSOURPBSA-N

Compound name

tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-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]+	564.30684	235.4
[M+Na]+	586.28878	230.6
[M-H]-	562.29228	239.8
[M+NH4]+	581.33338	235.3
[M+K]+	602.26272	229.7
[M+H-H2O]+	546.29682	224.3
[M+HCOO]-	608.29776	248.8
[M+CH3COO]-	622.31341	257.3
[M+Na-2H]-	584.27423	232.2
[M]+	563.29901	235.1
[M]-	563.30011	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.30684

235.4

[M+Na]+

586.28878

230.6

[M-H]-

562.29228

239.8

[M+NH4]+

581.33338

235.3

[M+K]+

602.26272

229.7

[M+H-H2O]+

546.29682

224.3

[M+HCOO]-

608.29776

248.8

[M+CH3COO]-

622.31341

257.3

[M+Na-2H]-

584.27423

232.2

[M]+

563.29901

235.1

[M]-

563.30011

235.1

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

Chembl305317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe