CID 515864

Chembl78504

Structural Information

Molecular Formula
C35H36FN5O3
SMILES
CNC1=C(C=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)F
InChI
InChI=1S/C35H36FN5O3/c1-37-30-17-26(12-14-28(30)36)22-41-32(19-24-10-6-3-7-11-24)34(43)33(42)31(18-23-8-4-2-5-9-23)40(35(41)44)21-25-13-15-29-27(16-25)20-38-39-29/h2-17,20,31-34,37,42-43H,18-19,21-22H2,1H3,(H,38,39)/t31-,32-,33+,34+/m1/s1
InChIKey
RREYCVXDIYCIMA-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-fluoro-3-(methylamino)phenyl]methyl]-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

593.2802 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.28748 251.7
[M+Na]+ 616.26942 256.7
[M-H]- 592.27292 259.7
[M+NH4]+ 611.31402 249.4
[M+K]+ 632.24336 251.4
[M+H-H2O]+ 576.27746 236.6
[M+HCOO]- 638.27840 260.4
[M+CH3COO]- 652.29405 254.2
[M+Na-2H]- 614.25487 246.2
[M]+ 593.27965 246.1
[M]- 593.28075 246.1
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.