CID 466618

Chembl66460

Structural Information

Molecular Formula
C37H52N6O5
SMILES
CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(C)(C)C
InChI
InChI=1S/C37H52N6O5/c1-8-25(9-2)40-32(45)20-26(37(5,6)7)34(46)39-22-31(44)29(19-24-15-11-10-12-16-24)42-36(48)33(23(3)4)43-35(47)30-21-38-27-17-13-14-18-28(27)41-30/h10-18,21,23,25-26,29,31,33,44H,8-9,19-20,22H2,1-7H3,(H,39,46)(H,40,45)(H,42,48)(H,43,47)/t26-,29-,31+,33-/m0/s1
InChIKey
MMXGPKYYNISCHB-XGJUSQGNSA-N
Compound name
(2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-N'-pentan-3-ylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3999 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.40718 257.5
[M+Na]+ 683.38912 249.9
[M-H]- 659.39262 258.0
[M+NH4]+ 678.43372 252.4
[M+K]+ 699.36306 250.3
[M+H-H2O]+ 643.39716 246.8
[M+HCOO]- 705.39810 264.3
[M+CH3COO]- 719.41375 284.3
[M+Na-2H]- 681.37457 251.7
[M]+ 660.39935 257.6
[M]- 660.40045 257.6
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.