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

literature stripe

Patent stripe

patents stripe