CID 506000

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

Structural Information

Molecular Formula
C33H41N5O3
SMILES
CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC(=CC(=C5)C)C
InChI
InChI=1S/C33H41N5O3/c1-4-5-13-37-28(19-25-15-21(2)14-22(3)16-25)30(39)31(40)29(18-23-9-7-6-8-10-23)38(33(37)41)20-24-11-12-27-26(17-24)32(34)36-35-27/h6-12,14-17,28-31,39-40H,4-5,13,18-20H2,1-3H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
InChIKey
HRDFVOCELDFBCX-VKONIRKNSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-7-benzyl-3-butyl-4-[(3,5-dimethylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.3209 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.32818 248.7
[M+Na]+ 578.31012 254.1
[M-H]- 554.31362 255.0
[M+NH4]+ 573.35472 248.7
[M+K]+ 594.28406 249.8
[M+H-H2O]+ 538.31816 235.5
[M+HCOO]- 600.31910 257.5
[M+CH3COO]- 614.33475 251.9
[M+Na-2H]- 576.29557 240.8
[M]+ 555.32035 245.3
[M]- 555.32145 245.3
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.