CID 471303

Bdbm1093

Structural Information

Molecular Formula
C35H34F2N4O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)F)C(=O)N)CC4=CC(=C(C=C4)F)C(=O)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H34F2N4O4/c36-28-14-11-24(17-26(28)33(38)43)20-40-30(16-13-22-7-3-1-4-8-22)32(42)31(19-23-9-5-2-6-10-23)41(35(40)45)21-25-12-15-29(37)27(18-25)34(39)44/h1-12,14-15,17-18,30-32,42H,13,16,19-21H2,(H2,38,43)(H2,39,44)/t30-,31-,32-/m1/s1
InChIKey
PISUONOGDJBKDU-XWHIBYANSA-N
Compound name
5-[[(4R,5R,6R)-4-benzyl-3-[(3-carbamoyl-4-fluorophenyl)methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

612.2548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.26208 253.5
[M+Na]+ 635.24402 256.2
[M-H]- 611.24752 260.5
[M+NH4]+ 630.28862 249.5
[M+K]+ 651.21796 247.8
[M+H-H2O]+ 595.25206 236.7
[M+HCOO]- 657.25300 262.8
[M+CH3COO]- 671.26865 270.0
[M+Na-2H]- 633.22947 244.5
[M]+ 612.25425 247.1
[M]- 612.25535 247.1
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.