CID 497078

Chembl1793899

Structural Information

Molecular Formula
C35H50N8O6
SMILES
CC(C)CC(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(C)(C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)NC3(CCCC3)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C35H50N8O6/c1-23(2)17-28(44)40-26(18-25-20-36-22-39-25)30(46)41-34(3,4)32(48)38-21-29(45)43-16-10-13-27(43)31(47)42-35(14-8-9-15-35)33(49)37-19-24-11-6-5-7-12-24/h5-7,11-12,20,22-23,26-27H,8-10,13-19,21H2,1-4H3,(H,36,39)(H,37,49)(H,38,48)(H,40,44)(H,41,46)(H,42,47)/t26-,27-/m0/s1
InChIKey
JNHLEUKVODYQRF-SVBPBHIXSA-N
Compound name
(2S)-N-[1-(benzylcarbamoyl)cyclopentyl]-1-[2-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-2-methylpropanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.3853 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.39258 241.9
[M+Na]+ 701.37452 245.3
[M-H]- 677.37802 242.1
[M+NH4]+ 696.41912 244.4
[M+K]+ 717.34846 245.6
[M+H-H2O]+ 661.38256 218.5
[M+HCOO]- 723.38350 245.4
[M+CH3COO]- 737.39915 279.5
[M+Na-2H]- 699.35997 256.9
[M]+ 678.38475 270.7
[M]- 678.38585 270.7
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.