CID 515884

Chembl312349

Structural Information

Molecular Formula
C38H37N7O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)CN4C=NC=N4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C38H37N7O4/c46-35(23-43-25-39-24-41-43)30-13-7-12-28(16-30)21-44-33(18-26-8-3-1-4-9-26)36(47)37(48)34(19-27-10-5-2-6-11-27)45(38(44)49)22-29-14-15-32-31(17-29)20-40-42-32/h1-17,20,24-25,33-34,36-37,47-48H,18-19,21-23H2,(H,40,42)/t33-,34-,36+,37+/m1/s1
InChIKey
HCKQNDUSXFAVMA-BIOQCECJSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-[2-(1,2,4-triazol-1-yl)acetyl]phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.2907 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.29798 256.7
[M+Na]+ 678.27992 260.6
[M-H]- 654.28342 266.0
[M+NH4]+ 673.32452 249.5
[M+K]+ 694.25386 254.7
[M+H-H2O]+ 638.28796 240.0
[M+HCOO]- 700.28890 261.8
[M+CH3COO]- 714.30455 257.7
[M+Na-2H]- 676.26537 248.6
[M]+ 655.29015 252.4
[M]- 655.29125 252.4
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.