CID 5479282

Chembl98284

Structural Information

Molecular Formula
C32H47N3O6
SMILES
CC(C)C[C@@H](C(=O)NCCO)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H47N3O6/c1-22(2)18-27(30(39)33-16-17-36)34-29(38)25(19-23-12-8-6-9-13-23)21-28(37)26(20-24-14-10-7-11-15-24)35-31(40)41-32(3,4)5/h6-15,22,25-28,36-37H,16-21H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26+,27+,28+/m1/s1
InChIKey
HXCJNPQEJMWFOR-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.3465 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.35378 241.9
[M+Na]+ 592.33572 235.3
[M-H]- 568.33922 242.6
[M+NH4]+ 587.38032 241.9
[M+K]+ 608.30966 235.3
[M+H-H2O]+ 552.34376 231.9
[M+HCOO]- 614.34470 252.5
[M+CH3COO]- 628.36035 260.0
[M+Na-2H]- 590.32117 234.2
[M]+ 569.34595 241.9
[M]- 569.34705 241.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.