CID 454294

(hydroxyethyl)urea isostere deriv. 6

Structural Information

Molecular Formula
C30H43N5O6
SMILES
CCCNC(=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/C30H43N5O6/c1-4-15-32-29(39)35(18-21(2)3)19-26(36)24(16-22-11-7-5-8-12-22)33-28(38)25(17-27(31)37)34-30(40)41-20-23-13-9-6-10-14-23/h5-14,21,24-26,36H,4,15-20H2,1-3H3,(H2,31,37)(H,32,39)(H,33,38)(H,34,40)/t24-,25-,26+/m0/s1
InChIKey
XWEQBHNRDFTICX-KKUQBAQOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl(propylcarbamoyl)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

569.32135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.32863 241.4
[M+Na]+ 592.31057 234.4
[M-H]- 568.31407 244.4
[M+NH4]+ 587.35517 241.5
[M+K]+ 608.28451 236.1
[M+H-H2O]+ 552.31861 229.8
[M+HCOO]- 614.31955 257.7
[M+CH3COO]- 628.33520 268.7
[M+Na-2H]- 590.29602 233.3
[M]+ 569.32080 241.0
[M]- 569.32190 241.0
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.