CID 454295

(hydroxyethyl)urea isostere deriv. 7

Structural Information

Molecular Formula
C29H41N5O6
SMILES
CCNC(=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/C29H41N5O6/c1-4-31-28(38)34(17-20(2)3)18-25(35)23(15-21-11-7-5-8-12-21)32-27(37)24(16-26(30)36)33-29(39)40-19-22-13-9-6-10-14-22/h5-14,20,23-25,35H,4,15-19H2,1-3H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)/t23-,24-,25+/m0/s1
InChIKey
CJCIXXWUTZAVFY-CCDWMCETSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[ethylcarbamoyl(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

555.30566 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.31294 237.2
[M+Na]+ 578.29488 230.8
[M-H]- 554.29838 240.5
[M+NH4]+ 573.33948 238.0
[M+K]+ 594.26882 232.6
[M+H-H2O]+ 538.30292 225.8
[M+HCOO]- 600.30386 253.9
[M+CH3COO]- 614.31951 266.0
[M+Na-2H]- 576.28033 229.6
[M]+ 555.30511 236.6
[M]- 555.30621 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.