CID 9604867

Chembl197434

Structural Information

Molecular Formula
C35H37N5O4
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N\O)/N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H37N5O4/c36-34(37-44)30-18-10-17-29(21-30)23-38-31(22-27-13-6-2-7-14-27)32(41)25-39(33(42)20-19-26-11-4-1-5-12-26)40(35(38)43)24-28-15-8-3-9-16-28/h1-18,21,31-32,41,44H,19-20,22-25H2,(H2,36,37)/t31-,32-/m1/s1
InChIKey
BOZKDHVEAQZKKI-ROJLCIKYSA-N
Compound name
3-[[(5R,6R)-2,5-dibenzyl-6-hydroxy-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

591.28455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.29183 250.2
[M+Na]+ 614.27377 250.3
[M-H]- 590.27727 259.5
[M+NH4]+ 609.31837 246.2
[M+K]+ 630.24771 249.1
[M+H-H2O]+ 574.28181 235.0
[M+HCOO]- 636.28275 261.3
[M+CH3COO]- 650.29840 252.0
[M+Na-2H]- 612.25922 245.7
[M]+ 591.28400 243.1
[M]- 591.28510 243.1
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.