CID 6478192

Chembl94049

Structural Information

Molecular Formula
C34H40N4O7
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/C(=O)C2=CC=CO2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H40N4O7/c1-23(2)20-27(38-34(43)45-22-25-12-7-4-8-13-25)33(42)37-28(21-24-10-5-3-6-11-24)32(41)36-26(16-18-31(35)40)15-17-29(39)30-14-9-19-44-30/h3-15,17,19,23,26-28H,16,18,20-22H2,1-2H3,(H2,35,40)(H,36,41)(H,37,42)(H,38,43)/b17-15+/t26-,27+,28+/m1/s1
InChIKey
CCCORKHGXOJWQZ-UIRJMYIBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(furan-2-yl)-1,7-dioxohept-2-en-4-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

616.2897 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.29698 254.5
[M+Na]+ 639.27892 247.5
[M-H]- 615.28242 261.5
[M+NH4]+ 634.32352 252.6
[M+K]+ 655.25286 248.4
[M+H-H2O]+ 599.28696 242.9
[M+HCOO]- 661.28790 269.9
[M+CH3COO]- 675.30355 271.8
[M+Na-2H]- 637.26437 245.4
[M]+ 616.28915 254.9
[M]- 616.29025 254.9
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

No patent data available for this compound.