CID 466840

Chembl406250

Structural Information

Molecular Formula
C40H36N2O2
SMILES
C1=CC=C(C=C1)C[C@H]2C([C@@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5)CC7=CC=CC=C7)O
InChI
InChI=1S/C40H36N2O2/c43-39-37(25-29-11-3-1-4-12-29)41(27-31-19-21-33-15-7-9-17-35(33)23-31)40(44)42(38(39)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-39,43H,25-28H2/t37-,38-/m0/s1
InChIKey
ZBQLKZUNHYNREZ-UWXQCODUSA-N
Compound name
(4S,6S)-4,6-dibenzyl-5-hydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.27765 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.28493 249.8
[M+Na]+ 599.26687 253.4
[M-H]- 575.27037 260.1
[M+NH4]+ 594.31147 249.3
[M+K]+ 615.24081 242.3
[M+H-H2O]+ 559.27491 231.6
[M+HCOO]- 621.27585 259.5
[M+CH3COO]- 635.29150 252.5
[M+Na-2H]- 597.25232 248.3
[M]+ 576.27710 245.6
[M]- 576.27820 245.6
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.