PubChemLite - Chembl108960 (C34H42N2O5)

Structural Information

Molecular Formula

SMILES

C[C@@](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O

InChI

InChI=1S/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34+/m0/s1

InChIKey

DMZUPOFDIRSBAO-ABFXELCISA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methyl-6-oxo-1-phenylhexan-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]+	559.31668	235.5
[M+Na]+	581.29862	232.5
[M-H]-	557.30212	241.2
[M+NH4]+	576.34322	239.2
[M+K]+	597.27256	229.6
[M+H-H2O]+	541.30666	226.6
[M+HCOO]-	603.30760	246.2
[M+CH3COO]-	617.32325	253.4
[M+Na-2H]-	579.28407	233.3
[M]+	558.30885	234.5
[M]-	558.30995	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.31668

235.5

[M+Na]+

581.29862

232.5

[M-H]-

557.30212

241.2

[M+NH4]+

576.34322

239.2

[M+K]+

597.27256

229.6

[M+H-H2O]+

541.30666

226.6

[M+HCOO]-

603.30760

246.2

[M+CH3COO]-

617.32325

253.4

[M+Na-2H]-

579.28407

233.3

[M]+

558.30885

234.5

[M]-

558.30995

234.5

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

Chembl108960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe