CID 463360

Chembl315639

Structural Information

Molecular Formula
C31H32N4O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CN=CC=C3)CC4=CN=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C31H32N4O3/c36-29-27(17-23-9-3-1-4-10-23)34(21-25-13-7-15-32-19-25)31(38)35(22-26-14-8-16-33-20-26)28(30(29)37)18-24-11-5-2-6-12-24/h1-16,19-20,27-30,36-37H,17-18,21-22H2/t27-,28-,29+,30+/m1/s1
InChIKey
GMQJLAMTPFFOGB-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(pyridin-3-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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]+ 509.254716 233.4
[M+Na]+ 531.236658 236.7
[M-H]- 507.240164 240.8
[M+NH4]+ 526.281263 231.6
[M+K]+ 547.210598 232.8
[M+H-H2O]+ 491.244700 217.8
[M+HCOO]- 553.245641 242.8
[M+CH3COO]- 567.261291 236.7
[M+Na-2H]- 529.222106 230.8
[M]+ 508.24689142 226.7
[M]- 508.24798858 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

literature stripe

Patent stripe

No patent data available for this compound.