CID 503187

Schembl7387439

Structural Information

Molecular Formula
C40H48N6O7S
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)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C40H48N6O7S/c1-40(2,3)45-39(51)34-23-29(54(52,53)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
FQHBDBYVAMSRRA-BTWQBLKXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-4-(benzenesulfonyl)-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

0
References

6
Patents

756.3305 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33778 256.1
[M+Na]+ 779.31972 264.1
[M-H]- 755.32322 257.8
[M+NH4]+ 774.36432 260.8
[M+K]+ 795.29366 247.3
[M+H-H2O]+ 739.32776 245.1
[M+HCOO]- 801.32870 261.9
[M+CH3COO]- 815.34435 293.8
[M+Na-2H]- 777.30517 281.6
[M]+ 756.32995 297.3
[M]- 756.33105 297.3
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.