PubChemLite - Chembl66411 (C30H37N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)NCC2=CC=CC=C2)NCC3=CC=CC=C3)O

InChI

InChI=1S/C30H37N3O4/c1-30(2,3)37-29(36)33-25(19-22-13-7-4-8-14-22)27(34)26(31-20-23-15-9-5-10-16-23)28(35)32-21-24-17-11-6-12-18-24/h4-18,25-27,31,34H,19-21H2,1-3H3,(H,32,35)(H,33,36)/t25-,26+,27+/m0/s1

InChIKey

RYBLZEYRJKWPMC-OYUWMTPXSA-N

Compound name

tert-butyl N-[(2S,3R,4R)-4,5-bis(benzylamino)-3-hydroxy-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]+	504.28568	223.3
[M+Na]+	526.26762	219.8
[M-H]-	502.27112	229.1
[M+NH4]+	521.31222	226.4
[M+K]+	542.24156	217.0
[M+H-H2O]+	486.27566	212.2
[M+HCOO]-	548.27660	239.5
[M+CH3COO]-	562.29225	247.1
[M+Na-2H]-	524.25307	222.5
[M]+	503.27785	221.5
[M]-	503.27895	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28568

223.3

[M+Na]+

526.26762

219.8

[M-H]-

502.27112

229.1

[M+NH4]+

521.31222

226.4

[M+K]+

542.24156

217.0

[M+H-H2O]+

486.27566

212.2

[M+HCOO]-

548.27660

239.5

[M+CH3COO]-

562.29225

247.1

[M+Na-2H]-

524.25307

222.5

[M]+

503.27785

221.5

[M]-

503.27895

221.5

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

Chembl66411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe