CID 6478200

Chembl94757

Structural Information

Molecular Formula
C32H39N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C2=CC=NO2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H39N5O6/c1-22(2)19-27(37-32(41)42-21-24-11-7-4-8-12-24)31(40)36-28(20-23-9-5-3-6-10-23)30(39)35-25(14-16-29(33)38)13-15-26-17-18-34-43-26/h3-13,15,17-18,22,25,27-28H,14,16,19-21H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b15-13+/t25-,27+,28+/m1/s1
InChIKey
SMSVZAATDLJXKP-VRELBKMMSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

589.29004 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29732 246.0
[M+Na]+ 612.27926 240.1
[M-H]- 588.28276 252.3
[M+NH4]+ 607.32386 244.2
[M+K]+ 628.25320 240.0
[M+H-H2O]+ 572.28730 233.8
[M+HCOO]- 634.28824 261.7
[M+CH3COO]- 648.30389 266.4
[M+Na-2H]- 610.26471 239.2
[M]+ 589.28949 246.3
[M]- 589.29059 246.3
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

patents stripe