CID 515874

Chembl80182

Structural Information

Molecular Formula
C37H37N7O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC(=C(C=C5)N)C6=CC=NN6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H37N7O3/c38-30-13-11-27(18-29(30)32-15-16-39-42-32)23-44-34(20-25-9-5-2-6-10-25)36(46)35(45)33(19-24-7-3-1-4-8-24)43(37(44)47)22-26-12-14-31-28(17-26)21-40-41-31/h1-18,21,33-36,45-46H,19-20,22-23,38H2,(H,39,42)(H,40,41)/t33-,34-,35+,36+/m1/s1
InChIKey
DRIQIEGYOOXTGG-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1-[[4-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.2958 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30308 253.7
[M+Na]+ 650.28502 258.2
[M-H]- 626.28852 263.2
[M+NH4]+ 645.32962 248.4
[M+K]+ 666.25896 251.7
[M+H-H2O]+ 610.29306 238.5
[M+HCOO]- 672.29400 260.4
[M+CH3COO]- 686.30965 255.2
[M+Na-2H]- 648.27047 246.2
[M]+ 627.29525 246.9
[M]- 627.29635 246.9
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.