CID 515873

Chembl311515

Structural Information

Molecular Formula
C36H35N7O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=NC=NN4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1
InChIKey
XNMNZSWFRFPRFY-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.28015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.28743 249.6
[M+Na]+ 636.26937 254.7
[M-H]- 612.27287 258.0
[M+NH4]+ 631.31397 243.8
[M+K]+ 652.24331 247.3
[M+H-H2O]+ 596.27741 233.3
[M+HCOO]- 658.27835 254.8
[M+CH3COO]- 672.29400 251.0
[M+Na-2H]- 634.25482 242.5
[M]+ 613.27960 243.5
[M]- 613.28070 243.5
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.