CID 471325

Bdbm1119

Structural Information

Molecular Formula
C41H38N2O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([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/C41H38N2O2/c44-40-38(24-21-30-11-3-1-4-12-30)42(28-32-19-22-34-15-7-9-17-36(34)25-32)41(45)43(39(40)27-31-13-5-2-6-14-31)29-33-20-23-35-16-8-10-18-37(35)26-33/h1-20,22-23,25-26,38-40,44H,21,24,27-29H2/t38-,39-,40-/m1/s1
InChIKey
BDSBISXLFOILEE-ACUYYCNJSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(naphthalen-2-ylmethyl)-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

590.29333 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.30061 253.8
[M+Na]+ 613.28255 256.8
[M-H]- 589.28605 263.8
[M+NH4]+ 608.32715 252.6
[M+K]+ 629.25649 245.5
[M+H-H2O]+ 573.29059 235.3
[M+HCOO]- 635.29153 263.0
[M+CH3COO]- 649.30718 255.9
[M+Na-2H]- 611.26800 251.7
[M]+ 590.29278 249.7
[M]- 590.29388 249.7
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.