CID 471327

(4r,5s,6s)-4-benzyl-6-(1-fluoro-2-phenyl-ethyl)-5-hydroxy-1,3-bis(2-naphthylmethyl)hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C41H37FN2O2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5)C(CC7=CC=CC=C7)F)O
InChI
InChI=1S/C41H37FN2O2/c42-37(25-29-11-3-1-4-12-29)39-40(45)38(26-30-13-5-2-6-14-30)43(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)44(39)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,45H,25-28H2/t37?,38-,39-,40+/m1/s1
InChIKey
VVJGJOFYEJAUJY-MWJBMGAHSA-N
Compound name
(4R,5S,6S)-4-benzyl-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.28394 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29122 256.6
[M+Na]+ 631.27316 259.4
[M-H]- 607.27666 265.4
[M+NH4]+ 626.31776 254.6
[M+K]+ 647.24710 248.2
[M+H-H2O]+ 591.28120 237.6
[M+HCOO]- 653.28214 263.9
[M+CH3COO]- 667.29779 258.1
[M+Na-2H]- 629.25861 253.0
[M]+ 608.28339 251.4
[M]- 608.28449 251.4
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.