CID 471223

Bdbm1128

Structural Information

Molecular Formula
C26H29N3O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC(=CC=C3)N)CC4=CC=CC=C4)O
InChI
InChI=1S/C26H29N3O2/c27-22-13-7-12-21(16-22)18-29-24(17-20-10-5-2-6-11-20)25(30)23(28-26(29)31)15-14-19-8-3-1-4-9-19/h1-13,16,23-25,30H,14-15,17-18,27H2,(H,28,31)/t23-,24-,25-/m1/s1
InChIKey
JZUOZVFRPLKQLG-UBFVSLLYSA-N
Compound name
(4R,5R,6R)-1-[(3-aminophenyl)methyl]-6-benzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

415.22598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23326 204.9
[M+Na]+ 438.21520 208.4
[M-H]- 414.21870 210.6
[M+NH4]+ 433.25980 209.6
[M+K]+ 454.18914 199.5
[M+H-H2O]+ 398.22324 192.4
[M+HCOO]- 460.22418 218.4
[M+CH3COO]- 474.23983 210.7
[M+Na-2H]- 436.20065 203.7
[M]+ 415.22543 198.1
[M]- 415.22653 198.1
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.