CID 6326370

Chembl277034

Structural Information

Molecular Formula
C31H38N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3)O
InChI
InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
InChIKey
SDOJFPSFHFRQPP-PKTNWEFCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

502.28317 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29045 225.8
[M+Na]+ 525.27239 222.8
[M-H]- 501.27589 231.5
[M+NH4]+ 520.31699 229.3
[M+K]+ 541.24633 219.4
[M+H-H2O]+ 485.28043 214.8
[M+HCOO]- 547.28137 240.6
[M+CH3COO]- 561.29702 244.6
[M+Na-2H]- 523.25784 223.6
[M]+ 502.28262 225.0
[M]- 502.28372 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.