CID 464313

183854-16-2

Structural Information

Molecular Formula
C43H40N8O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CC=N4)CC5=CC(=CC=C5)C(=O)NC6=NC=CC=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C43H40N8O5/c52-37-35(25-29-11-3-1-4-12-29)50(27-31-15-7-17-33(23-31)39(54)48-41-44-19-9-20-45-41)43(56)51(36(38(37)53)26-30-13-5-2-6-14-30)28-32-16-8-18-34(24-32)40(55)49-42-46-21-10-22-47-42/h1-24,35-38,52-53H,25-28H2,(H,44,45,48,54)(H,46,47,49,55)/t35-,36-,37+,38+/m1/s1
InChIKey
KWIOWBKKSAFPTL-RNATXAOGSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(pyrimidin-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-pyrimidin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

748.3122 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.31948 277.2
[M+Na]+ 771.30142 276.7
[M-H]- 747.30492 287.4
[M+NH4]+ 766.34602 262.4
[M+K]+ 787.27536 274.2
[M+H-H2O]+ 731.30946 257.4
[M+HCOO]- 793.31040 282.4
[M+CH3COO]- 807.32605 275.1
[M+Na-2H]- 769.28687 274.8
[M]+ 748.31165 269.6
[M]- 748.31275 269.6
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.