CID 6478175

Chembl264531

Structural Information

Molecular Formula
C37H45N5O6
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)N(C)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H45N5O6/c1-26(2)23-31(41-37(47)48-25-28-15-9-5-10-16-28)36(46)40-32(24-27-13-7-4-8-14-27)35(45)39-29(19-21-33(38)43)20-22-34(44)42(3)30-17-11-6-12-18-30/h4-18,20,22,26,29,31-32H,19,21,23-25H2,1-3H3,(H2,38,43)(H,39,45)(H,40,46)(H,41,47)/b22-20+/t29-,31-,32-/m0/s1
InChIKey
VGYHJSKZHNKQLP-DWTMQVELSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(N-methylanilino)-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

655.337 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34428 260.8
[M+Na]+ 678.32622 252.2
[M-H]- 654.32972 267.2
[M+NH4]+ 673.37082 257.1
[M+K]+ 694.30016 253.1
[M+H-H2O]+ 638.33426 247.9
[M+HCOO]- 700.33520 276.6
[M+CH3COO]- 714.35085 284.9
[M+Na-2H]- 676.31167 252.1
[M]+ 655.33645 259.9
[M]- 655.33755 259.9
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.