CID 503188

Schembl7389807

Structural Information

Molecular Formula
C40H48N6O5S
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)SC5=CC=CC=C5
InChI
InChI=1S/C40H48N6O5S/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
OGFGYGYJHAATAJ-BTWQBLKXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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

724.3407 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.34798 255.1
[M+Na]+ 747.32992 247.0
[M-H]- 723.33342 259.4
[M+NH4]+ 742.37452 246.6
[M+K]+ 763.30386 244.5
[M+H-H2O]+ 707.33796 243.5
[M+HCOO]- 769.33890 256.4
[M+CH3COO]- 783.35455 289.8
[M+Na-2H]- 745.31537 253.5
[M]+ 724.34015 251.0
[M]- 724.34125 251.0
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