CID 6326388

(4r,5r,6r)-tetrahydro-1,3-bis[(3-benzamide oxime)methyl]-5-hydroxy-4-(2-phenylethyl)-6-(phenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C35H38N6O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)/C(=N\O)/N)CC4=CC(=CC=C4)/C(=N\O)/N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,31-,32-/m1/s1
InChIKey
SMPFVGOGVVEABT-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-4-benzyl-5-hydroxy-3-[[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

606.2955 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.30278 245.4
[M+Na]+ 629.28472 244.7
[M-H]- 605.28822 254.5
[M+NH4]+ 624.32932 241.0
[M+K]+ 645.25866 238.0
[M+H-H2O]+ 589.29276 230.4
[M+HCOO]- 651.29370 259.3
[M+CH3COO]- 665.30935 272.0
[M+Na-2H]- 627.27017 241.9
[M]+ 606.29495 239.0
[M]- 606.29605 239.0
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.