CID 469629

Chembl446691

Structural Information

Molecular Formula
C43H46N6O7
SMILES
C1=CC(=CC(=C1)C2=CC=NN2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC=C(C=C6)OCCO)O)O)CC7=CC=C(C=C7)OCCO
InChI
InChI=1S/C43H46N6O7/c50-19-21-55-35-11-7-29(8-12-35)25-39-41(52)42(53)40(26-30-9-13-36(14-10-30)56-22-20-51)49(28-32-4-2-6-34(24-32)38-16-18-45-47-38)43(54)48(39)27-31-3-1-5-33(23-31)37-15-17-44-46-37/h1-18,23-24,39-42,50-53H,19-22,25-28H2,(H,44,46)(H,45,47)/t39-,40-,41+,42+/m1/s1
InChIKey
BVVVLUBDVRWMQM-GLGKVNTQSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-1,3-bis[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.3428 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.35008 273.3
[M+Na]+ 781.33202 273.2
[M-H]- 757.33552 282.4
[M+NH4]+ 776.37662 260.7
[M+K]+ 797.30596 270.4
[M+H-H2O]+ 741.34006 257.0
[M+HCOO]- 803.34100 276.4
[M+CH3COO]- 817.35665 271.8
[M+Na-2H]- 779.31747 262.9
[M]+ 758.34225 269.5
[M]- 758.34335 269.5
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.