CID 6475705

5(s)-(hydroxy-1,3-bis-(4-methoxybenzyl)-2-oxo-hexahydro-pyriidin-4-yl)-acrylic acid

Structural Information

Molecular Formula
C30H32N2O6
SMILES
COC1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H](N(C2=O)CC3=CC=C(C=C3)OC)/C=C/C(=O)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C30H32N2O6/c1-37-24-12-8-22(9-13-24)19-31-26(16-17-28(33)34)29(35)27(18-21-6-4-3-5-7-21)32(30(31)36)20-23-10-14-25(38-2)15-11-23/h3-17,26-27,29,35H,18-20H2,1-2H3,(H,33,34)/b17-16+/t26-,27-,29-/m1/s1
InChIKey
VTOWVOGMLTURKF-TTZUJIIRSA-N
Compound name
(E)-3-[(4R,5S,6R)-6-benzyl-5-hydroxy-1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.226 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.23328 228.0
[M+Na]+ 539.21522 231.4
[M-H]- 515.21872 234.4
[M+NH4]+ 534.25982 228.8
[M+K]+ 555.18916 225.2
[M+H-H2O]+ 499.22326 214.6
[M+HCOO]- 561.22420 239.4
[M+CH3COO]- 575.23985 242.8
[M+Na-2H]- 537.20067 223.0
[M]+ 516.22545 228.2
[M]- 516.22655 228.2
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.