CID 462336

Substituted cyclic urea 45

Structural Information

Molecular Formula
C31H32N4O3
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=NC=C4)O)O)CC5=CC=NC=C5
InChI
InChI=1S/C31H32N4O3/c36-29-27(19-23-11-15-32-16-12-23)34(21-25-7-3-1-4-8-25)31(38)35(22-26-9-5-2-6-10-26)28(30(29)37)20-24-13-17-33-18-14-24/h1-18,27-30,36-37H,19-22H2/t27-,28-,29+,30+/m1/s1
InChIKey
IJMLLSKOKKJLBX-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(pyridin-4-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.24744 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.25472 233.4
[M+Na]+ 531.23666 236.7
[M-H]- 507.24016 240.8
[M+NH4]+ 526.28126 231.6
[M+K]+ 547.21060 232.8
[M+H-H2O]+ 491.24470 217.8
[M+HCOO]- 553.24564 242.8
[M+CH3COO]- 567.26129 236.7
[M+Na-2H]- 529.22211 230.8
[M]+ 508.24689 226.7
[M]- 508.24799 226.7
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.