CID 475827

Bdbm1095

Structural Information

Molecular Formula
C35H38N2O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H38N2O4/c38-24-30-15-11-28(12-16-30)22-36-32(20-19-26-7-3-1-4-8-26)34(40)33(21-27-9-5-2-6-10-27)37(35(36)41)23-29-13-17-31(25-39)18-14-29/h1-18,32-34,38-40H,19-25H2/t32-,33-,34-/m1/s1
InChIKey
KCKSQYQZBVKEHT-CKOYEXALSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.28314 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.29042 240.6
[M+Na]+ 573.27236 242.4
[M-H]- 549.27586 247.7
[M+NH4]+ 568.31696 238.8
[M+K]+ 589.24630 233.2
[M+H-H2O]+ 533.28040 225.4
[M+HCOO]- 595.28134 249.9
[M+CH3COO]- 609.29699 243.3
[M+Na-2H]- 571.25781 235.5
[M]+ 550.28259 236.7
[M]- 550.28369 236.7
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.