CID 471317

Chembl113884

Structural Information

Molecular Formula
C47H46N6O4
SMILES
CC1=CN=C(C=C1)C(=O)NC2=CC=CC(=C2)CN3[C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)NC(=O)C5=NC=C(C=C5)C)CC6=CC=CC=C6)O)CCC7=CC=CC=C7
InChI
InChI=1S/C47H46N6O4/c1-32-19-22-40(48-28-32)45(55)50-38-17-9-15-36(25-38)30-52-42(24-21-34-11-5-3-6-12-34)44(54)43(27-35-13-7-4-8-14-35)53(47(52)57)31-37-16-10-18-39(26-37)51-46(56)41-23-20-33(2)29-49-41/h3-20,22-23,25-26,28-29,42-44,54H,21,24,27,30-31H2,1-2H3,(H,50,55)(H,51,56)/t42-,43-,44-/m1/s1
InChIKey
KJSCXVXFOAVQHM-FAQPUFNASA-N
Compound name
N-[3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(5-methylpyridine-2-carbonyl)amino]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]phenyl]-5-methylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

758.35803 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.36531 280.9
[M+Na]+ 781.34725 278.9
[M-H]- 757.35075 292.3
[M+NH4]+ 776.39185 267.1
[M+K]+ 797.32119 269.8
[M+H-H2O]+ 741.35529 260.5
[M+HCOO]- 803.35623 287.6
[M+CH3COO]- 817.37188 278.8
[M+Na-2H]- 779.33270 275.5
[M]+ 758.35748 275.8
[M]- 758.35858 275.8
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.