CID 471318

Chembl324293

Structural Information

Molecular Formula
C41H38N6O4S2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)NC(=O)C4=NC=CS4)CC5=CC(=CC=C5)NC(=O)C6=NC=CS6)CC7=CC=CC=C7)O
InChI
InChI=1S/C41H38N6O4S2/c48-36-34(18-17-28-9-3-1-4-10-28)46(26-30-13-7-15-32(23-30)44-37(49)39-42-19-21-52-39)41(51)47(35(36)25-29-11-5-2-6-12-29)27-31-14-8-16-33(24-31)45-38(50)40-43-20-22-53-40/h1-16,19-24,34-36,48H,17-18,25-27H2,(H,44,49)(H,45,50)/t34-,35-,36-/m1/s1
InChIKey
STHYWTNVNDGESC-KUFDTJSHSA-N
Compound name
N-[3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-2-oxo-6-(2-phenylethyl)-3-[[3-(1,3-thiazole-2-carbonylamino)phenyl]methyl]-1,3-diazinan-1-yl]methyl]phenyl]-1,3-thiazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

742.2396 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.24688 257.0
[M+Na]+ 765.22882 259.3
[M-H]- 741.23232 271.3
[M+NH4]+ 760.27342 250.7
[M+K]+ 781.20276 250.3
[M+H-H2O]+ 725.23686 246.2
[M+HCOO]- 787.23780 263.1
[M+CH3COO]- 801.25345 258.9
[M+Na-2H]- 763.21427 252.1
[M]+ 742.23905 258.3
[M]- 742.24015 258.3
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

No patent data available for this compound.