CID 515872

Chembl311944

Structural Information

Molecular Formula
C36H36N8O3
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)N6C=CN=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1
InChIKey
GCKOKIJMLAUYIK-WDKGQIBQSA-N
Compound name
(4R,5S,6S,7R)-1-[[4-amino-3-(triazol-1-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

628.291 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.29828 253.3
[M+Na]+ 651.28022 258.8
[M-H]- 627.28372 263.0
[M+NH4]+ 646.32482 247.4
[M+K]+ 667.25416 252.3
[M+H-H2O]+ 611.28826 236.8
[M+HCOO]- 673.28920 260.2
[M+CH3COO]- 687.30485 255.0
[M+Na-2H]- 649.26567 246.4
[M]+ 628.29045 248.0
[M]- 628.29155 248.0
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.