CID 516008

Chembl96803

Structural Information

Molecular Formula
C30H35N5O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)C2=CC=NO2)C=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1
InChIKey
ACEVTZPHXMBTPB-SDHOMARFSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(1,2-oxazole-5-carbonylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.25366 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26094 238.8
[M+Na]+ 600.24288 233.4
[M-H]- 576.24638 245.9
[M+NH4]+ 595.28748 237.6
[M+K]+ 616.21682 234.9
[M+H-H2O]+ 560.25092 226.7
[M+HCOO]- 622.25186 255.9
[M+CH3COO]- 636.26751 263.4
[M+Na-2H]- 598.22833 234.3
[M]+ 577.25311 240.7
[M]- 577.25421 240.7
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.