CID 469632

Chembl166936

Structural Information

Molecular Formula
C45H56N4O7
SMILES
C1COCCN1CCOC2=CC=C(C=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=C(C=C6)OCCN7CCOCC7)O)O
InChI
InChI=1S/C45H56N4O7/c50-43-41(31-35-11-15-39(16-12-35)55-29-23-46-19-25-53-26-20-46)48(33-37-7-3-1-4-8-37)45(52)49(34-38-9-5-2-6-10-38)42(44(43)51)32-36-13-17-40(18-14-36)56-30-24-47-21-27-54-28-22-47/h1-18,41-44,50-51H,19-34H2/t41-,42-,43+,44+/m1/s1
InChIKey
NYLOITRMEKTBDX-QHQGJXSCSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.4149 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.42218 287.4
[M+Na]+ 787.40412 282.0
[M-H]- 763.40762 297.4
[M+NH4]+ 782.44872 271.4
[M+K]+ 803.37806 282.5
[M+H-H2O]+ 747.41216 267.1
[M+HCOO]- 809.41310 284.7
[M+CH3COO]- 823.42875 283.3
[M+Na-2H]- 785.38957 276.4
[M]+ 764.41435 278.0
[M]- 764.41545 278.0
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.