PubChemLite - 3-[[(4r,5s,6r)-4,7-dibenzyl-5-hydroxy-2-oxo-1,3-diazabicyclo[4.1.0]heptan-3-yl]methyl]benzonitrile (C27H25N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3C(N3C(=O)N2CC4=CC(=CC=C4)C#N)CC5=CC=CC=C5)O

InChI

InChI=1S/C27H25N3O2/c28-17-21-12-7-13-22(14-21)18-29-24(16-20-10-5-2-6-11-20)26(31)25-23(30(25)27(29)32)15-19-8-3-1-4-9-19/h1-14,23-26,31H,15-16,18H2/t23?,24-,25-,26+,30?/m1/s1

InChIKey

KOIYMMLMGFDEHH-KJGTZIPBSA-N

Compound name

3-[[(4R,5S,6R)-4,7-dibenzyl-5-hydroxy-2-oxo-1,3-diazabicyclo[4.1.0]heptan-3-yl]methyl]benzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	424.20195	204.5
[M+Na]+	446.18389	218.9
[M-H]-	422.18739	212.1
[M+NH4]+	441.22849	208.1
[M+K]+	462.15783	204.7
[M+H-H2O]+	406.19193	189.8
[M+HCOO]-	468.19287	217.8
[M+CH3COO]-	482.20852	211.6
[M+Na-2H]-	444.16934	205.3
[M]+	423.19412	201.3
[M]-	423.19522	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.20195

204.5

[M+Na]+

446.18389

218.9

[M-H]-

422.18739

212.1

[M+NH4]+

441.22849

208.1

[M+K]+

462.15783

204.7

[M+H-H2O]+

406.19193

189.8

[M+HCOO]-

468.19287

217.8

[M+CH3COO]-

482.20852

211.6

[M+Na-2H]-

444.16934

205.3

[M]+

423.19412

201.3

[M]-

423.19522

201.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[[(4r,5s,6r)-4,7-dibenzyl-5-hydroxy-2-oxo-1,3-diazabicyclo[4.1.0]heptan-3-yl]methyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe