CID 454291

(hydroxyethyl)urea isostere deriv. 3

Structural Information

Molecular Formula
C28H39N5O6
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
InChI
InChI=1S/C28H39N5O6/c1-19(2)16-33(27(37)30-3)17-24(34)22(14-20-10-6-4-7-11-20)31-26(36)23(15-25(29)35)32-28(38)39-18-21-12-8-5-9-13-21/h4-13,19,22-24,34H,14-18H2,1-3H3,(H2,29,35)(H,30,37)(H,31,36)(H,32,38)/t22-,23-,24+/m0/s1
InChIKey
KGHZDRBKSVQHQS-KMDXXIMOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[methylcarbamoyl(2-methylpropyl)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

541.29004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.29732 233.1
[M+Na]+ 564.27926 227.1
[M-H]- 540.28276 236.5
[M+NH4]+ 559.32386 234.4
[M+K]+ 580.25320 229.0
[M+H-H2O]+ 524.28730 221.8
[M+HCOO]- 586.28824 250.1
[M+CH3COO]- 600.30389 263.2
[M+Na-2H]- 562.26471 225.9
[M]+ 541.28949 232.1
[M]- 541.29059 232.1
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.