CID 503186

Schembl7382200

Structural Information

Molecular Formula
C40H48N6O6
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)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)OC5=CC=CC=C5
InChI
InChI=1S/C40H48N6O6/c1-40(2,3)45-39(51)34-23-29(52-28-15-8-5-9-16-28)20-21-46(34)25-35(47)32(22-26-12-6-4-7-13-26)43-38(50)33(24-36(41)48)44-37(49)31-19-18-27-14-10-11-17-30(27)42-31/h4-19,29,32-35,47H,20-25H2,1-3H3,(H2,41,48)(H,43,50)(H,44,49)(H,45,51)/t29-,32+,33+,34+,35-/m1/s1
InChIKey
MYAWRTOQHVPVFM-BTWQBLKXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

708.3635 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.37078 254.7
[M+Na]+ 731.35272 246.3
[M-H]- 707.35622 259.8
[M+NH4]+ 726.39732 246.0
[M+K]+ 747.32666 245.7
[M+H-H2O]+ 691.36076 241.6
[M+HCOO]- 753.36170 260.4
[M+CH3COO]- 767.37735 289.4
[M+Na-2H]- 729.33817 252.1
[M]+ 708.36295 249.2
[M]- 708.36405 249.2
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.