CID 6478191

Chembl328433

Structural Information

Molecular Formula
C37H42N4O8
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)C2OC3=CC=CC=C3O2)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C37H42N4O8/c1-24(2)21-28(41-37(46)47-23-26-13-7-4-8-14-26)35(45)40-29(22-25-11-5-3-6-12-25)34(44)39-27(18-20-33(38)43)17-19-30(42)36-48-31-15-9-10-16-32(31)49-36/h3-17,19,24,27-29,36H,18,20-23H2,1-2H3,(H2,38,43)(H,39,44)(H,40,45)(H,41,46)/b19-17+/t27-,28+,29+/m1/s1
InChIKey
NZYYPELZXDBCJH-GYUIGYMCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(1,3-benzodioxol-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

670.3003 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30758 264.9
[M+Na]+ 693.28952 257.2
[M-H]- 669.29302 272.7
[M+NH4]+ 688.33412 260.1
[M+K]+ 709.26346 259.7
[M+H-H2O]+ 653.29756 253.7
[M+HCOO]- 715.29850 276.4
[M+CH3COO]- 729.31415 283.0
[M+Na-2H]- 691.27497 257.0
[M]+ 670.29975 266.1
[M]- 670.30085 266.1
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.