CID 448069

Inhibitor q8467 of dupont merck

Structural Information

Molecular Formula
C34H36N4O4S
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC4=NC=CS4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
InChIKey
HFLCERPZYCWLSZ-VKONIRKNSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2457 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.25298 235.8
[M+Na]+ 619.23492 238.2
[M-H]- 595.23842 247.2
[M+NH4]+ 614.27952 230.5
[M+K]+ 635.20886 235.2
[M+H-H2O]+ 579.24296 225.3
[M+HCOO]- 641.24390 244.3
[M+CH3COO]- 655.25955 238.7
[M+Na-2H]- 617.22037 228.7
[M]+ 596.24515 233.9
[M]- 596.24625 233.9
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

No patent data available for this compound.