CID 454289

(hydroxyethyl)urea isostere deriv. 1

Structural Information

Molecular Formula
C25H33N5O6
SMILES
CNC(=O)N(C)C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C25H33N5O6/c1-27-24(34)30(2)15-21(31)19(13-17-9-5-3-6-10-17)28-23(33)20(14-22(26)32)29-25(35)36-16-18-11-7-4-8-12-18/h3-12,19-21,31H,13-16H2,1-2H3,(H2,26,32)(H,27,34)(H,28,33)(H,29,35)/t19-,20-,21+/m0/s1
InChIKey
ZMVQTFDECGHPLO-PCCBWWKXSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[methyl(methylcarbamoyl)amino]-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

499.24307 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.25035 220.0
[M+Na]+ 522.23229 215.5
[M-H]- 498.23579 224.0
[M+NH4]+ 517.27689 223.1
[M+K]+ 538.20623 217.2
[M+H-H2O]+ 482.24033 208.9
[M+HCOO]- 544.24127 239.0
[M+CH3COO]- 558.25692 254.0
[M+Na-2H]- 520.21774 215.3
[M]+ 499.24252 218.6
[M]- 499.24362 218.6
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.