CID 469650

Chembl348841

Structural Information

Molecular Formula
C43H48N8O3
SMILES
C1CCN(C1)C2=NNC3=C2C=C(C=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC6=C(C=C5)NN=C6N7CCCC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9
InChI
InChI=1S/C43H48N8O3/c52-39-37(25-29-11-3-1-4-12-29)50(27-31-15-17-35-33(23-31)41(46-44-35)48-19-7-8-20-48)43(54)51(38(40(39)53)26-30-13-5-2-6-14-30)28-32-16-18-36-34(24-32)42(47-45-36)49-21-9-10-22-49/h1-6,11-18,23-24,37-40,52-53H,7-10,19-22,25-28H2,(H,44,46)(H,45,47)/t37-,38-,39+,40+/m1/s1
InChIKey
FLXJBUOVWCSFOC-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-pyrrolidin-1-yl-1H-indazol-5-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.38495 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.39223 255.6
[M+Na]+ 747.37417 258.1
[M-H]- 723.37767 268.1
[M+NH4]+ 742.41877 249.3
[M+K]+ 763.34811 250.9
[M+H-H2O]+ 707.38221 240.9
[M+HCOO]- 769.38315 257.0
[M+CH3COO]- 783.39880 255.8
[M+Na-2H]- 745.35962 240.0
[M]+ 724.38440 248.6
[M]- 724.38550 248.6
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.