CID 469251

Chembl294582

Structural Information

Molecular Formula
C37H38N4O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)CO)CC4=CC(=CC=C4)C5=CC=NN5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H38N4O4/c42-25-30-15-7-13-28(19-30)23-40-33(21-26-9-3-1-4-10-26)35(43)36(44)34(22-27-11-5-2-6-12-27)41(37(40)45)24-29-14-8-16-31(20-29)32-17-18-38-39-32/h1-20,33-36,42-44H,21-25H2,(H,38,39)/t33-,34-,35+,36+/m1/s1
InChIKey
FBVWDPCOHLLXSB-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[3-(hydroxymethyl)phenyl]methyl]-3-[[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

602.2893 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.29658 254.1
[M+Na]+ 625.27852 256.0
[M-H]- 601.28202 262.9
[M+NH4]+ 620.32312 249.1
[M+K]+ 641.25246 251.3
[M+H-H2O]+ 585.28656 239.0
[M+HCOO]- 647.28750 260.8
[M+CH3COO]- 661.30315 255.3
[M+Na-2H]- 623.26397 246.1
[M]+ 602.28875 246.6
[M]- 602.28985 246.6
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.