CID 515868

Chembl309238

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=CC(=C5)CN6N=CC=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H37N7O3/c45-35-33(20-26-8-3-1-4-9-26)42(23-28-12-7-13-29(18-28)25-44-39-16-17-40-44)37(47)43(24-30-14-15-32-31(19-30)22-38-41-32)34(36(35)46)21-27-10-5-2-6-11-27/h1-19,22,33-36,45-46H,20-21,23-25H2,(H,38,41)/t33-,34-,35+,36+/m1/s1
InChIKey
VXTBMTMRCNWYCK-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(triazol-2-ylmethyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.2958 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30308 253.6
[M+Na]+ 650.28502 258.7
[M-H]- 626.28852 262.8
[M+NH4]+ 645.32962 247.8
[M+K]+ 666.25896 251.4
[M+H-H2O]+ 610.29306 236.7
[M+HCOO]- 672.29400 259.7
[M+CH3COO]- 686.30965 255.1
[M+Na-2H]- 648.27047 246.2
[M]+ 627.29525 249.0
[M]- 627.29635 249.0
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.