CID 454297

Chembl99211

Structural Information

Molecular Formula
C31H45N5O6
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O)C(=O)NC(C)(C)C
InChI
InChI=1S/C31H45N5O6/c1-21(2)18-36(29(40)35-31(3,4)5)19-26(37)24(16-22-12-8-6-9-13-22)33-28(39)25(17-27(32)38)34-30(41)42-20-23-14-10-7-11-15-23/h6-15,21,24-26,37H,16-20H2,1-5H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t24-,25-,26+/m0/s1
InChIKey
RLEOZZSYFKNBQU-KKUQBAQOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

583.337 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.34428 242.7
[M+Na]+ 606.32622 235.9
[M-H]- 582.32972 245.9
[M+NH4]+ 601.37082 229.7
[M+K]+ 622.30016 238.3
[M+H-H2O]+ 566.33426 232.1
[M+HCOO]- 628.33520 257.4
[M+CH3COO]- 642.35085 271.2
[M+Na-2H]- 604.31167 235.9
[M]+ 583.33645 242.3
[M]- 583.33755 242.3
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.