CID 451729

127749-99-9

Structural Information

Molecular Formula
C34H44N6O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C34H44N6O5/c1-34(2,3)39-33(45)28-15-9-10-18-40(28)21-29(41)26(19-22-11-5-4-6-12-22)37-32(44)27(20-30(35)42)38-31(43)25-17-16-23-13-7-8-14-24(23)36-25/h4-8,11-14,16-17,26-29,41H,9-10,15,18-21H2,1-3H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t26-,27-,28-,29+/m0/s1
InChIKey
PWAMRQBZIMSSPD-XFTNXAEASA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

75
Patents

616.33734 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.34462 239.2
[M+Na]+ 639.32656 232.5
[M-H]- 615.33006 242.0
[M+NH4]+ 634.37116 235.1
[M+K]+ 655.30050 231.3
[M+H-H2O]+ 599.33460 227.8
[M+HCOO]- 661.33554 246.1
[M+CH3COO]- 675.35119 273.4
[M+Na-2H]- 637.31201 236.4
[M]+ 616.33679 232.9
[M]- 616.33789 232.9
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.