CID 464310

183856-56-6

Structural Information

Molecular Formula
C45H44N8O5
SMILES
CC1=NC(=NC=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C(=O)NC5=NC=CC(=N5)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C45H44N8O5/c1-29-19-21-46-43(48-29)50-41(56)35-17-9-15-33(23-35)27-52-37(25-31-11-5-3-6-12-31)39(54)40(55)38(26-32-13-7-4-8-14-32)53(45(52)58)28-34-16-10-18-36(24-34)42(57)51-44-47-22-20-30(2)49-44/h3-24,37-40,54-55H,25-28H2,1-2H3,(H,46,48,50,56)(H,47,49,51,57)/t37-,38-,39+,40+/m1/s1
InChIKey
JMNLVMWRVGPARO-WESAGZJESA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-[(4-methylpyrimidin-2-yl)carbamoyl]phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-(4-methylpyrimidin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

776.34344 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.35072 288.5
[M+Na]+ 799.33266 288.6
[M-H]- 775.33616 299.1
[M+NH4]+ 794.37726 273.1
[M+K]+ 815.30660 286.3
[M+H-H2O]+ 759.34070 268.5
[M+HCOO]- 821.34164 292.9
[M+CH3COO]- 835.35729 286.0
[M+Na-2H]- 797.31811 283.6
[M]+ 776.34289 282.2
[M]- 776.34399 282.2
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.