CID 503228

Schembl7392382

Structural Information

Molecular Formula
C38H46N8O5S
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=NC=CC=N5
InChI
InChI=1S/C38H46N8O5S/c1-38(2,3)45-36(51)31-21-26(52-37-40-17-9-18-41-37)16-19-46(31)23-32(47)29(20-24-10-5-4-6-11-24)43-35(50)30(22-33(39)48)44-34(49)28-15-14-25-12-7-8-13-27(25)42-28/h4-15,17-18,26,29-32,47H,16,19-23H2,1-3H3,(H2,39,48)(H,43,50)(H,44,49)(H,45,51)/t26-,29+,30+,31+,32-/m1/s1
InChIKey
IOZDVENHHAHXNW-CDPVQLQCSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-ylsulfanylpiperidin-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

726.3312 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.33848 249.8
[M+Na]+ 749.32042 242.6
[M-H]- 725.32392 252.7
[M+NH4]+ 744.36502 238.9
[M+K]+ 765.29436 239.6
[M+H-H2O]+ 709.32846 238.0
[M+HCOO]- 771.32940 249.6
[M+CH3COO]- 785.34505 289.1
[M+Na-2H]- 747.30587 250.7
[M]+ 726.33065 246.1
[M]- 726.33175 246.1
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