PubChemLite - Chembl290992 (C31H47N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)OC)O

InChI

InChI=1S/C31H47N3O6/c1-30(2,3)39-28(36)33-24(18-22-14-10-8-11-15-22)26(35)20-32-21-27(38-7)25(19-23-16-12-9-13-17-23)34-29(37)40-31(4,5)6/h8-17,24-27,32,35H,18-21H2,1-7H3,(H,33,36)(H,34,37)/t24-,25-,26+,27+/m0/s1

InChIKey

QHLNTHMVEHVGIV-GWMMUDDPSA-N

Compound name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-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]+	558.35378	237.6
[M+Na]+	580.33572	232.6
[M-H]-	556.33922	240.1
[M+NH4]+	575.38032	239.3
[M+K]+	596.30966	233.2
[M+H-H2O]+	540.34376	227.8
[M+HCOO]-	602.34470	250.3
[M+CH3COO]-	616.36035	257.9
[M+Na-2H]-	578.32117	234.6
[M]+	557.34595	240.5
[M]-	557.34705	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.35378

237.6

[M+Na]+

580.33572

232.6

[M-H]-

556.33922

240.1

[M+NH4]+

575.38032

239.3

[M+K]+

596.30966

233.2

[M+H-H2O]+

540.34376

227.8

[M+HCOO]-

602.34470

250.3

[M+CH3COO]-

616.36035

257.9

[M+Na-2H]-

578.32117

234.6

[M]+

557.34595

240.5

[M]-

557.34705

240.5

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

Chembl290992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe