CID 6326395

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

Structural Information

Molecular Formula
C31H36N4O3
SMILES
C1CC1CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)/C(=N\O)/N)CC4=CC=CC=C4)O)CCC5=CC=CC=C5
InChI
InChI=1S/C31H36N4O3/c32-30(33-38)26-13-7-12-25(18-26)21-35-28(19-23-10-5-2-6-11-23)29(36)27(17-16-22-8-3-1-4-9-22)34(31(35)37)20-24-14-15-24/h1-13,18,24,27-29,36,38H,14-17,19-21H2,(H2,32,33)/t27-,28-,29-/m1/s1
InChIKey
GCTCWKNGECMMNZ-MPFGFTFXSA-N
Compound name
3-[[(4R,5R,6R)-6-benzyl-3-(cyclopropylmethyl)-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

512.27875 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28603 222.0
[M+Na]+ 535.26797 225.3
[M-H]- 511.27147 231.6
[M+NH4]+ 530.31257 218.9
[M+K]+ 551.24191 216.9
[M+H-H2O]+ 495.27601 209.9
[M+HCOO]- 557.27695 236.9
[M+CH3COO]- 571.29260 226.3
[M+Na-2H]- 533.25342 218.8
[M]+ 512.27820 219.8
[M]- 512.27930 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.