CID 505995

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-3,7-dibenzyl-4-[(4-ethylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C36H39N5O3
SMILES
CCC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C36H39N5O3/c1-2-24-13-15-26(16-14-24)21-32-34(43)33(42)31(20-25-9-5-3-6-10-25)41(36(44)40(32)22-27-11-7-4-8-12-27)23-28-17-18-30-29(19-28)35(37)39-38-30/h3-19,31-34,42-43H,2,20-23H2,1H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
InChIKey
UKNKMCZDDBBRSN-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,7-dibenzyl-4-[(4-ethylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3053 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.31258 254.4
[M+Na]+ 612.29452 258.9
[M-H]- 588.29802 263.0
[M+NH4]+ 607.33912 252.1
[M+K]+ 628.26846 253.7
[M+H-H2O]+ 572.30256 240.1
[M+HCOO]- 634.30350 263.1
[M+CH3COO]- 648.31915 256.7
[M+Na-2H]- 610.27997 247.9
[M]+ 589.30475 248.9
[M]- 589.30585 248.9
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.