CID 469646

Chembl351172

Structural Information

Molecular Formula
C39H44N8O3
SMILES
CCNC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5NCC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C39H44N8O3/c1-3-40-37-29-19-27(15-17-31(29)42-44-37)23-46-33(21-25-11-7-5-8-12-25)35(48)36(49)34(22-26-13-9-6-10-14-26)47(39(46)50)24-28-16-18-32-30(20-28)38(41-4-2)45-43-32/h5-20,33-36,48-49H,3-4,21-24H2,1-2H3,(H2,40,42,44)(H2,41,43,45)/t33-,34-,35+,36+/m1/s1
InChIKey
BSDDZYDMOFWADT-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(ethylamino)-1H-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

672.35364 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.36092 264.6
[M+Na]+ 695.34286 269.2
[M-H]- 671.34636 273.1
[M+NH4]+ 690.38746 259.4
[M+K]+ 711.31680 263.2
[M+H-H2O]+ 655.35090 249.9
[M+HCOO]- 717.35184 272.2
[M+CH3COO]- 731.36749 265.6
[M+Na-2H]- 693.32831 259.3
[M]+ 672.35309 261.7
[M]- 672.35419 261.7
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.