CID 515863

Chembl311724

Structural Information

Molecular Formula
C35H37N5O3
SMILES
CNC1=CC=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
InChI
InChI=1S/C35H37N5O3/c1-36-29-14-8-13-26(18-29)22-39-31(19-24-9-4-2-5-10-24)33(41)34(42)32(20-25-11-6-3-7-12-25)40(35(39)43)23-27-15-16-30-28(17-27)21-37-38-30/h2-18,21,31-34,36,41-42H,19-20,22-23H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
InChIKey
FBTRQCVYUQUHSD-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(methylamino)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.2896 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.29688 248.7
[M+Na]+ 598.27882 252.8
[M-H]- 574.28232 257.5
[M+NH4]+ 593.32342 246.8
[M+K]+ 614.25276 247.7
[M+H-H2O]+ 558.28686 234.3
[M+HCOO]- 620.28780 258.4
[M+CH3COO]- 634.30345 251.4
[M+Na-2H]- 596.26427 244.3
[M]+ 575.28905 243.3
[M]- 575.29015 243.3
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.