CID 6326394

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

Structural Information

Molecular Formula
C27H29FN4O3
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=C(C=C3)F)/C(=N\O)/N)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H29FN4O3/c28-22-13-11-20(15-21(22)26(29)31-35)17-32-24(16-19-9-5-2-6-10-19)25(33)23(30-27(32)34)14-12-18-7-3-1-4-8-18/h1-11,13,15,23-25,33,35H,12,14,16-17H2,(H2,29,31)(H,30,34)/t23-,24-,25-/m1/s1
InChIKey
CQSGSDFMSJPVGT-UBFVSLLYSA-N
Compound name
5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.22238 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22966 217.3
[M+Na]+ 499.21160 220.2
[M-H]- 475.21510 221.9
[M+NH4]+ 494.25620 219.1
[M+K]+ 515.18554 211.8
[M+H-H2O]+ 459.21964 203.7
[M+HCOO]- 521.22058 229.7
[M+CH3COO]- 535.23623 239.6
[M+Na-2H]- 497.19705 214.1
[M]+ 476.22183 209.8
[M]- 476.22293 209.8
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.