CID 505999

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-7-benzyl-3-butyl-4-[(4-ethylphenyl)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=C(C=C5)CC
InChI
InChI=1S/C33H41N5O3/c1-3-5-17-37-28(20-24-13-11-22(4-2)12-14-24)30(39)31(40)29(19-23-9-7-6-8-10-23)38(33(37)41)21-25-15-16-27-26(18-25)32(34)36-35-27/h6-16,18,28-31,39-40H,3-5,17,19-21H2,1-2H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
InChIKey
CRNTVRRUOGUKON-VKONIRKNSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-7-benzyl-3-butyl-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

555.3209 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.32818 247.1
[M+Na]+ 578.31012 251.7
[M-H]- 554.31362 253.0
[M+NH4]+ 573.35472 246.8
[M+K]+ 594.28406 247.2
[M+H-H2O]+ 538.31816 233.6
[M+HCOO]- 600.31910 256.0
[M+CH3COO]- 614.33475 250.0
[M+Na-2H]- 576.29557 239.9
[M]+ 555.32035 243.2
[M]- 555.32145 243.2
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.