CID 6478198

Chembl50384

Structural Information

Molecular Formula
C34H41N5O5
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=CC=N2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H41N5O5/c1-24(2)21-29(39-34(43)44-23-26-13-7-4-8-14-26)33(42)38-30(22-25-11-5-3-6-12-25)32(41)37-28(18-19-31(35)40)17-16-27-15-9-10-20-36-27/h3-17,20,24,28-30H,18-19,21-23H2,1-2H3,(H2,35,40)(H,37,41)(H,38,42)(H,39,43)/b17-16+/t28-,29+,30+/m1/s1
InChIKey
XAWXXLCWPJIRQB-JKMSVLFASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-6-oxo-1-pyridin-2-ylhex-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

0
Patents

599.3108 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.31808 245.9
[M+Na]+ 622.30002 239.5
[M-H]- 598.30352 250.5
[M+NH4]+ 617.34462 243.2
[M+K]+ 638.27396 237.4
[M+H-H2O]+ 582.30806 232.9
[M+HCOO]- 644.30900 260.8
[M+CH3COO]- 658.32465 269.6
[M+Na-2H]- 620.28547 240.1
[M]+ 599.31025 244.1
[M]- 599.31135 244.1
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.