CID 471326

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

Structural Information

Molecular Formula
C41H37N5O2
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)N=[N+]=[N-])O
InChI
InChI=1S/C41H37N5O2/c42-44-43-37(25-29-11-3-1-4-12-29)39-40(47)38(26-30-13-5-2-6-14-30)45(27-31-19-21-33-15-7-9-17-35(33)23-31)41(48)46(39)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,47H,25-28H2/t37?,38-,39-,40+/m1/s1
InChIKey
FLTPDHPPJUGGHC-MWJBMGAHSA-N
Compound name
(4R,5S,6R)-4-(1-azido-2-phenylethyl)-6-benzyl-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

631.29474 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.30202 255.6
[M+Na]+ 654.28396 254.9
[M-H]- 630.28746 267.3
[M+NH4]+ 649.32856 252.1
[M+K]+ 670.25790 240.4
[M+H-H2O]+ 614.29200 240.3
[M+HCOO]- 676.29294 269.8
[M+CH3COO]- 690.30859 269.2
[M+Na-2H]- 652.26941 258.6
[M]+ 631.29419 249.2
[M]- 631.29529 249.2
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.