CID 471248

Chembl37118

Structural Information

Molecular Formula
C32H32N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2C([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H32N2O4/c35-27-15-7-13-25(17-27)21-33-29(19-23-9-3-1-4-10-23)31(37)30(20-24-11-5-2-6-12-24)34(32(33)38)22-26-14-8-16-28(36)18-26/h1-18,29-31,35-37H,19-22H2/t29-,30-/m1/s1
InChIKey
IYJOVSRJSPFVIV-LOYHVIPDSA-N
Compound name
(4R,6R)-4,6-dibenzyl-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.2362 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24348 228.7
[M+Na]+ 531.22542 232.0
[M-H]- 507.22892 236.6
[M+NH4]+ 526.27002 228.8
[M+K]+ 547.19936 223.3
[M+H-H2O]+ 491.23346 214.2
[M+HCOO]- 553.23440 239.1
[M+CH3COO]- 567.25005 232.8
[M+Na-2H]- 529.21087 225.2
[M]+ 508.23565 224.1
[M]- 508.23675 224.1
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.