CID 515766

Schembl7298870

Structural Information

Molecular Formula
C36H44N6O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CSC=N4
InChI
InChI=1S/C36H44N6O5S/c1-25(2)33(41-35(45)42(3)21-30-23-48-24-38-30)34(44)39-29(17-26-11-6-4-7-12-26)19-32(43)31(18-27-13-8-5-9-14-27)40-36(46)47-22-28-15-10-16-37-20-28/h4-16,20,23-25,29,31-33,43H,17-19,21-22H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t29-,31-,32-,33-/m0/s1
InChIKey
LRQAWVKTNIFYGH-BBXFGWPUSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

672.3094 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.31668 252.3
[M+Na]+ 695.29862 244.6
[M-H]- 671.30212 259.7
[M+NH4]+ 690.34322 247.7
[M+K]+ 711.27256 243.7
[M+H-H2O]+ 655.30666 240.2
[M+HCOO]- 717.30760 261.8
[M+CH3COO]- 731.32325 278.1
[M+Na-2H]- 693.28407 247.7
[M]+ 672.30885 254.3
[M]- 672.30995 254.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe