CID 469649

Chembl349010

Structural Information

Molecular Formula
C41H48N8O3
SMILES
CCCNC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5NCCC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C41H48N8O3/c1-3-19-42-39-31-21-29(15-17-33(31)44-46-39)25-48-35(23-27-11-7-5-8-12-27)37(50)38(51)36(24-28-13-9-6-10-14-28)49(41(48)52)26-30-16-18-34-32(22-30)40(47-45-34)43-20-4-2/h5-18,21-22,35-38,50-51H,3-4,19-20,23-26H2,1-2H3,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1
InChIKey
IPITVBZBTYXTRI-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(propylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.38495 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.39223 270.9
[M+Na]+ 723.37417 274.5
[M-H]- 699.37767 279.0
[M+NH4]+ 718.41877 264.5
[M+K]+ 739.34811 268.3
[M+H-H2O]+ 683.38221 255.8
[M+HCOO]- 745.38315 277.8
[M+CH3COO]- 759.39880 271.1
[M+Na-2H]- 721.35962 264.8
[M]+ 700.38440 268.4
[M]- 700.38550 268.4
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.