CID 469626

Chembl349637

Structural Information

Molecular Formula
C39H38N6O5
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)O)O)O)CC7=CC=C(C=C7)O
InChI
InChI=1S/C39H38N6O5/c46-31-11-7-25(8-12-31)21-35-37(48)38(49)36(22-26-9-13-32(47)14-10-26)45(24-28-4-2-6-30(20-28)34-16-18-41-43-34)39(50)44(35)23-27-3-1-5-29(19-27)33-15-17-40-42-33/h1-20,35-38,46-49H,21-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
InChIKey
NIEAPINYNLFWMC-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis[(4-hydroxyphenyl)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

670.29034 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.29762 260.3
[M+Na]+ 693.27956 263.3
[M-H]- 669.28306 270.1
[M+NH4]+ 688.32416 251.3
[M+K]+ 709.25350 258.3
[M+H-H2O]+ 653.28760 244.9
[M+HCOO]- 715.28854 264.5
[M+CH3COO]- 729.30419 260.6
[M+Na-2H]- 691.26501 250.4
[M]+ 670.28979 253.5
[M]- 670.29089 253.5
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.