CID 6326393

(4r,5r,6r)-tetrahydro-1-[3-(n-hydroxycarboximidamide)phenylmethyl]-5-hydroxy-4-(2-phenylethyl]-6-(phenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C27H30N4O3
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=CC=C3)/C(=N\O)/N)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H30N4O3/c28-26(30-34)22-13-7-12-21(16-22)18-31-24(17-20-10-5-2-6-11-20)25(32)23(29-27(31)33)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,32,34H,14-15,17-18H2,(H2,28,30)(H,29,33)/t23-,24-,25-/m1/s1
InChIKey
KEXFGVLHSFYUMX-UBFVSLLYSA-N
Compound name
3-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.23178 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23906 212.7
[M+Na]+ 481.22100 214.7
[M-H]- 457.22450 218.4
[M+NH4]+ 476.26560 215.1
[M+K]+ 497.19494 206.7
[M+H-H2O]+ 441.22904 200.0
[M+HCOO]- 503.22998 226.3
[M+CH3COO]- 517.24563 235.7
[M+Na-2H]- 479.20645 211.1
[M]+ 458.23123 205.8
[M]- 458.23233 205.8
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.