CID 479055

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

Structural Information

Molecular Formula
C31H37N5O3
SMILES
CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)C(=NN3)N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-24-25(17-23)33-34-30(24)32/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
InChIKey
NRGOPZACCAZRGC-GKQHHHCTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-6-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2896 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.29688 237.9
[M+Na]+ 550.27882 242.7
[M-H]- 526.28232 243.8
[M+NH4]+ 545.32342 238.4
[M+K]+ 566.25276 238.2
[M+H-H2O]+ 510.28686 224.6
[M+HCOO]- 572.28780 247.5
[M+CH3COO]- 586.30345 241.4
[M+Na-2H]- 548.26427 232.5
[M]+ 527.28905 233.1
[M]- 527.29015 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.