CID 16730029

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

Structural Information

Molecular Formula
C34H34N4O4
SMILES
C1=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)NNC5=O)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H34N4O4/c39-31-29(19-23-10-4-1-5-11-23)37(21-25-14-8-3-9-15-25)34(42)38(30(32(31)40)20-24-12-6-2-7-13-24)22-26-16-17-28-27(18-26)33(41)36-35-28/h1-18,29-32,39-40H,19-22H2,(H2,35,36,41)/t29-,30-,31+,32+/m1/s1
InChIKey
MEYKEMXZALOIOH-ZRTHHSRSSA-N
Compound name
5-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-1,2-dihydroindazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.258 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.265276 245.0
[M+Na]+ 585.247218 249.8
[M-H]- 561.250724 252.8
[M+NH4]+ 580.291823 243.1
[M+K]+ 601.221158 244.4
[M+H-H2O]+ 545.255260 231.3
[M+HCOO]- 607.256201 252.8
[M+CH3COO]- 621.271851 247.7
[M+Na-2H]- 583.232666 239.7
[M]+ 562.25745142 238.7
[M]- 562.25854858 238.7
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.