CID 454298

(hydroxyethyl)urea isostere deriv. 13

Structural Information

Molecular Formula
C32H47N5O6
SMILES
CC(C)CCN(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(C)(C)C
InChI
InChI=1S/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t25-,26-,27+/m0/s1
InChIKey
KDWKDCOYYOJJPC-GMQQYTKMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

597.35266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.35994 246.9
[M+Na]+ 620.34188 239.6
[M-H]- 596.34538 249.8
[M+NH4]+ 615.38648 232.8
[M+K]+ 636.31582 241.9
[M+H-H2O]+ 580.34992 236.1
[M+HCOO]- 642.35086 216.3
[M+CH3COO]- 656.36651 273.9
[M+Na-2H]- 618.32733 239.6
[M]+ 597.35211 246.7
[M]- 597.35321 246.7
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.