CID 471605

Schembl7302088

Structural Information

Molecular Formula
C36H42N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CN=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C36H42N6O6/c1-25(2)33(42-36(46)48-23-29-15-9-10-16-39-29)34(44)41-31(18-27-13-7-4-8-14-27)32(43)19-30(17-26-11-5-3-6-12-26)40-35(45)47-22-28-20-37-24-38-21-28/h3-16,20-21,24-25,30-33,43H,17-19,22-23H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t30-,31-,32-,33-/m0/s1
InChIKey
WBZOUQAIUNZBIY-YRCZKMHPSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyrimidin-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

654.3166 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.32388 245.9
[M+Na]+ 677.30582 238.6
[M-H]- 653.30932 250.4
[M+NH4]+ 672.35042 237.4
[M+K]+ 693.27976 237.0
[M+H-H2O]+ 637.31386 231.2
[M+HCOO]- 699.31480 256.5
[M+CH3COO]- 713.33045 272.4
[M+Na-2H]- 675.29127 244.2
[M]+ 654.31605 245.4
[M]- 654.31715 245.4
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