CID 5479274

Chembl99016

Structural Information

Molecular Formula
C32H45N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C3CCCCC3)C(=O)N)O
InChI
InChI=1S/C32H45N3O5/c1-32(2,3)40-31(39)34-26(20-23-15-9-5-10-16-23)27(36)21-25(19-22-13-7-4-8-14-22)30(38)35-28(29(33)37)24-17-11-6-12-18-24/h4-5,7-10,13-16,24-28,36H,6,11-12,17-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,38)/t25-,26+,27+,28+/m1/s1
InChIKey
QAANQHJXPHLYNG-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.33594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.34322 232.6
[M+Na]+ 574.32516 225.0
[M-H]- 550.32866 236.3
[M+NH4]+ 569.36976 233.0
[M+K]+ 590.29910 224.0
[M+H-H2O]+ 534.33320 222.2
[M+HCOO]- 596.33414 241.8
[M+CH3COO]- 610.34979 257.0
[M+Na-2H]- 572.31061 225.6
[M]+ 551.33539 226.1
[M]- 551.33649 226.1
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.