CID 9604868

Chembl196772

Structural Information

Molecular Formula
C36H37N7O4
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCC2=CC=CC=C2)CC3=CC4=C(C=C3)NN=C4)CC5=CC(=CC=C5)/C(=N\O)/N)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H37N7O4/c37-35(40-47)29-13-7-12-27(18-29)22-41-32(20-26-10-5-2-6-11-26)33(44)24-42(34(45)17-15-25-8-3-1-4-9-25)43(36(41)46)23-28-14-16-31-30(19-28)21-38-39-31/h1-14,16,18-19,21,32-33,44,47H,15,17,20,22-24H2,(H2,37,40)(H,38,39)/t32-,33-/m1/s1
InChIKey
HMAOBSJRANCVEF-CZNDPXEESA-N
Compound name
3-[[(5R,6R)-5-benzyl-6-hydroxy-2-(1H-indazol-5-ylmethyl)-3-oxo-1-(3-phenylpropanoyl)-1,2,4-triazepan-4-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.2907 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.29798 255.1
[M+Na]+ 654.27992 257.2
[M-H]- 630.28342 263.6
[M+NH4]+ 649.32452 249.5
[M+K]+ 670.25386 254.0
[M+H-H2O]+ 614.28796 239.5
[M+HCOO]- 676.28890 263.8
[M+CH3COO]- 690.30455 256.4
[M+Na-2H]- 652.26537 250.8
[M]+ 631.29015 249.4
[M]- 631.29125 249.4
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.