CID 469647

Chembl348802

Structural Information

Molecular Formula
C41H48N8O3
SMILES
CC(C)NC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5NC(C)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C41H48N8O3/c1-25(2)42-39-31-19-29(15-17-33(31)44-46-39)23-48-35(21-27-11-7-5-8-12-27)37(50)38(51)36(22-28-13-9-6-10-14-28)49(41(48)52)24-30-16-18-34-32(20-30)40(47-45-34)43-26(3)4/h5-20,25-26,35-38,50-51H,21-24H2,1-4H3,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1
InChIKey
DQWBRZRJSHIBMA-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(propan-2-ylamino)-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

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.39223 269.1
[M+Na]+ 723.37417 272.1
[M-H]- 699.37767 277.6
[M+NH4]+ 718.41877 262.7
[M+K]+ 739.34811 267.5
[M+H-H2O]+ 683.38221 255.0
[M+HCOO]- 745.38315 274.4
[M+CH3COO]- 759.39880 269.4
[M+Na-2H]- 721.35962 261.8
[M]+ 700.38440 266.0
[M]- 700.38550 266.0
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.