CID 466622

Bdbm1252

Structural Information

Molecular Formula
C36H50N6O6
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)O)NC(=O)C2=NC3=CC=CC=C3N=C2)O)C(C)(C)C
InChI
InChI=1S/C36H50N6O6/c1-7-24(8-2)39-31(45)19-25(36(4,5)6)33(46)38-21-30(44)28(18-23-14-10-9-11-15-23)41-35(48)32(22(3)43)42-34(47)29-20-37-26-16-12-13-17-27(26)40-29/h9-17,20,22,24-25,28,30,32,43-44H,7-8,18-19,21H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t22?,25-,28-,30+,32-/m0/s1
InChIKey
SOFAAHKTTVKGDZ-KBSKDDNMSA-N
Compound name
(2R)-2-tert-butyl-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-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

662.3792 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.38648 254.1
[M+Na]+ 685.36842 246.1
[M-H]- 661.37192 253.5
[M+NH4]+ 680.41302 248.2
[M+K]+ 701.34236 247.3
[M+H-H2O]+ 645.37646 243.8
[M+HCOO]- 707.37740 260.0
[M+CH3COO]- 721.39305 282.0
[M+Na-2H]- 683.35387 248.9
[M]+ 662.37865 253.4
[M]- 662.37975 253.4
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.