CID 471328

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

Structural Information

Molecular Formula
C41H37BrN2O2
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)Br)O
InChI
InChI=1S/C41H37BrN2O2/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
IWCTZCOKGIQLPE-MWJBMGAHSA-N
Compound name
(4R,5S,6S)-4-benzyl-6-(1-bromo-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

668.20386 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.21114 266.0
[M+Na]+ 691.19308 269.5
[M-H]- 667.19658 277.5
[M+NH4]+ 686.23768 266.0
[M+K]+ 707.16702 255.3
[M+H-H2O]+ 651.20112 256.5
[M+HCOO]- 713.20206 272.4
[M+CH3COO]- 727.21771 268.8
[M+Na-2H]- 689.17853 263.0
[M]+ 668.20331 279.2
[M]- 668.20441 279.2
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.