CID 516016

Chembl97090

Structural Information

Molecular Formula
C28H34N4O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC#N)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H34N4O5/c1-20(2)16-24(32-28(36)37-19-22-12-7-4-8-13-22)27(35)31-25(17-21-10-5-3-6-11-21)26(34)30-23(18-33)14-9-15-29/h3-8,10-13,18,20,23-25H,9,14,16-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25-/m0/s1
InChIKey
GHRLSHKXNQUFND-SDHOMARFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-oxobutan-2-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

0
Patents

506.25293 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26021 233.2
[M+Na]+ 529.24215 232.3
[M-H]- 505.24565 235.4
[M+NH4]+ 524.28675 236.0
[M+K]+ 545.21609 229.5
[M+H-H2O]+ 489.25019 216.0
[M+HCOO]- 551.25113 246.8
[M+CH3COO]- 565.26678 255.5
[M+Na-2H]- 527.22760 226.6
[M]+ 506.25238 228.4
[M]- 506.25348 228.4
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.