CID 468408

[1s-(1r*,4r*,5s*)]-n-(1-(1-methylethyl)-2-oxo-3-aza-4-phenylmethyl-5-hydroxy-6- (2-(1-t-butylamino-1-oxomethyl)phenyl)hexyl)-2-quinoxalinyl acetamide

Structural Information

Molecular Formula
C35H41N5O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C35H41N5O4/c1-22(2)31(39-33(43)29-21-36-26-17-11-12-18-27(26)37-29)34(44)38-28(19-23-13-7-6-8-14-23)30(41)20-24-15-9-10-16-25(24)32(42)40-35(3,4)5/h6-18,21-22,28,30-31,41H,19-20H2,1-5H3,(H,38,44)(H,39,43)(H,40,42)/t28-,30+,31-/m0/s1
InChIKey
POHASEMSFWIIQC-NBZVVWIMSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.31586 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.32314 241.6
[M+Na]+ 618.30508 238.0
[M-H]- 594.30858 246.0
[M+NH4]+ 613.34968 239.2
[M+K]+ 634.27902 235.3
[M+H-H2O]+ 578.31312 229.6
[M+HCOO]- 640.31406 251.3
[M+CH3COO]- 654.32971 267.9
[M+Na-2H]- 616.29053 240.1
[M]+ 595.31531 240.3
[M]- 595.31641 240.3
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.