CID 454292

(hydroxyethyl)urea isostere deriv. 4

Structural Information

Molecular Formula
C31H45N5O6
SMILES
CCCCNC(=O)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O)CC(C)C
InChI
InChI=1S/C31H45N5O6/c1-4-5-16-33-30(40)36(19-22(2)3)20-27(37)25(17-23-12-8-6-9-13-23)34-29(39)26(18-28(32)38)35-31(41)42-21-24-14-10-7-11-15-24/h6-15,22,25-27,37H,4-5,16-21H2,1-3H3,(H2,32,38)(H,33,40)(H,34,39)(H,35,41)/t25-,26-,27+/m0/s1
InChIKey
XNLZVXPTFMKQCK-GMQQYTKMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[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

0
Patents

583.337 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.34428 245.5
[M+Na]+ 606.32622 238.1
[M-H]- 582.32972 248.3
[M+NH4]+ 601.37082 245.0
[M+K]+ 622.30016 239.6
[M+H-H2O]+ 566.33426 233.7
[M+HCOO]- 628.33520 261.5
[M+CH3COO]- 642.35085 271.4
[M+Na-2H]- 604.31167 237.0
[M]+ 583.33645 245.4
[M]- 583.33755 245.4
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.