CID 497076

Chembl1793898

Structural Information

Molecular Formula
C34H48N8O6
SMILES
C[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC2(CCCC2)C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)CC(C)C
InChI
InChI=1S/C34H48N8O6/c1-22(2)16-28(43)40-26(17-25-19-35-21-38-25)31(46)39-23(3)30(45)36-20-29(44)42-15-9-12-27(42)32(47)41-34(13-7-8-14-34)33(48)37-18-24-10-5-4-6-11-24/h4-6,10-11,19,21-23,26-27H,7-9,12-18,20H2,1-3H3,(H,35,38)(H,36,45)(H,37,48)(H,39,46)(H,40,43)(H,41,47)/t23-,26-,27-/m0/s1
InChIKey
ORZMTTBNQZGLLD-YGPDHOBYSA-N
Compound name
(2S)-N-[1-(benzylcarbamoyl)cyclopentyl]-1-[2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3697 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.37698 241.8
[M+Na]+ 687.35892 244.5
[M-H]- 663.36242 242.2
[M+NH4]+ 682.40352 244.3
[M+K]+ 703.33286 245.7
[M+H-H2O]+ 647.36696 233.8
[M+HCOO]- 709.36790 245.3
[M+CH3COO]- 723.38355 277.4
[M+Na-2H]- 685.34437 257.6
[M]+ 664.36915 272.4
[M]- 664.37025 272.4
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.