CID 6326396

(4r,5s,6r,7r)-tetrahydro-1,3-diaza-1-[(n-hydroxycarboximidamide)phenylmethyl]-5-hydroxy-4,7-bis-(phenylmethyl)-(2-phenylethyl)-bicyclo[4.1.0]heptan-2-one

Structural Information

Molecular Formula
C27H28N4O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3C(N3C(=O)N2CC4=CC(=CC=C4)/C(=N\O)/N)CC5=CC=CC=C5)O
InChI
InChI=1S/C27H28N4O3/c28-26(29-34)21-13-7-12-20(14-21)17-30-23(16-19-10-5-2-6-11-19)25(32)24-22(31(24)27(30)33)15-18-8-3-1-4-9-18/h1-14,22-25,32,34H,15-17H2,(H2,28,29)/t22?,23-,24-,25+,31?/m1/s1
InChIKey
HWJHKDYAWSNYKY-BPBFCMFQSA-N
Compound name
3-[[(4R,5S,6R)-4,7-dibenzyl-5-hydroxy-2-oxo-1,3-diazabicyclo[4.1.0]heptan-3-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.21616 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22344 209.4
[M+Na]+ 479.20538 215.6
[M-H]- 455.20888 217.9
[M+NH4]+ 474.24998 210.0
[M+K]+ 495.17932 207.3
[M+H-H2O]+ 439.21342 198.5
[M+HCOO]- 501.21436 225.3
[M+CH3COO]- 515.23001 215.5
[M+Na-2H]- 477.19083 209.5
[M]+ 456.21561 208.7
[M]- 456.21671 208.7
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.