CID 503229

Schembl7386137

Structural Information

Molecular Formula
C41H50N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)NC)NC(=O)C3=NC4=CC=CC=C4C=C3)O)OC5=CC=CC=C5
InChI
InChI=1S/C41H50N6O6/c1-41(2,3)46-40(52)35-24-30(53-29-16-9-6-10-17-29)21-22-47(35)26-36(48)33(23-27-13-7-5-8-14-27)44-39(51)34(25-37(49)42-4)45-38(50)32-20-19-28-15-11-12-18-31(28)43-32/h5-20,30,33-36,48H,21-26H2,1-4H3,(H,42,49)(H,44,51)(H,45,50)(H,46,52)/t30-,33+,34+,35+,36-/m1/s1
InChIKey
GTAUWDBKOCBUJS-FBBBETDXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

722.3792 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.38648 258.4
[M+Na]+ 745.36842 249.7
[M-H]- 721.37192 263.8
[M+NH4]+ 740.41302 249.5
[M+K]+ 761.34236 249.1
[M+H-H2O]+ 705.37646 245.1
[M+HCOO]- 767.37740 264.4
[M+CH3COO]- 781.39305 291.7
[M+Na-2H]- 743.35387 256.4
[M]+ 722.37865 254.1
[M]- 722.37975 254.1
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

patents stripe