CID 454290

(hydroxyethyl)urea isostere deriv. 2

Structural Information

Molecular Formula
C28H39N5O6
SMILES
CCCCNC(=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/C28H39N5O6/c1-3-4-15-30-27(37)33(2)18-24(34)22(16-20-11-7-5-8-12-20)31-26(36)23(17-25(29)35)32-28(38)39-19-21-13-9-6-10-14-21/h5-14,22-24,34H,3-4,15-19H2,1-2H3,(H2,29,35)(H,30,37)(H,31,36)(H,32,38)/t22-,23-,24+/m0/s1
InChIKey
GLRNYQUCFLGJNB-KMDXXIMOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[butylcarbamoyl(methyl)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

541.29004 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.29732 232.5
[M+Na]+ 564.27926 226.7
[M-H]- 540.28276 235.8
[M+NH4]+ 559.32386 233.9
[M+K]+ 580.25320 227.9
[M+H-H2O]+ 524.28730 220.9
[M+HCOO]- 586.28824 250.5
[M+CH3COO]- 600.30389 262.3
[M+Na-2H]- 562.26471 226.5
[M]+ 541.28949 232.0
[M]- 541.29059 232.0
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.