CID 469630

Chembl167005

Structural Information

Molecular Formula
C45H44N4O5
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=NC=C5)O)O)CC6=CC=C(C=C6)OCC7=CC=NC=C7
InChI
InChI=1S/C45H44N4O5/c50-43-41(27-33-11-15-39(16-12-33)53-31-37-19-23-46-24-20-37)48(29-35-7-3-1-4-8-35)45(52)49(30-36-9-5-2-6-10-36)42(44(43)51)28-34-13-17-40(18-14-34)54-32-38-21-25-47-26-22-38/h1-26,41-44,50-51H,27-32H2/t41-,42-,43+,44+/m1/s1
InChIKey
IXGDYFOYTFQOBT-QHQGJXSCSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis[[4-(pyridin-4-ylmethoxy)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.3312 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.33848 283.5
[M+Na]+ 743.32042 283.3
[M-H]- 719.32392 294.5
[M+NH4]+ 738.36502 272.2
[M+K]+ 759.29436 279.8
[M+H-H2O]+ 703.32846 264.1
[M+HCOO]- 765.32940 289.3
[M+CH3COO]- 779.34505 282.1
[M+Na-2H]- 741.30587 277.3
[M]+ 720.33065 277.7
[M]- 720.33175 277.7
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.