PubChemLite - Bdbm1139 (C34H32FN3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)F)C#N)CC4=CC=CC=C4)CC5=CC=CC=C5)O

InChI

InChI=1S/C34H32FN3O2/c35-30-18-16-28(20-29(30)22-36)24-37-31(19-17-25-10-4-1-5-11-25)33(39)32(21-26-12-6-2-7-13-26)38(34(37)40)23-27-14-8-3-9-15-27/h1-16,18,20,31-33,39H,17,19,21,23-24H2/t31-,32-,33-/m1/s1

InChIKey

MWIIDEOQBAQTQT-WRVRXEDSSA-N

Compound name

5-[[(4R,5R,6R)-3,4-dibenzyl-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]-2-fluorobenzonitrile

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]+	534.25514	236.0
[M+Na]+	556.23708	242.7
[M-H]-	532.24058	240.8
[M+NH4]+	551.28168	235.6
[M+K]+	572.21102	229.3
[M+H-H2O]+	516.24512	214.1
[M+HCOO]-	578.24606	244.1
[M+CH3COO]-	592.26171	238.3
[M+Na-2H]-	554.22253	230.5
[M]+	533.24731	226.1
[M]-	533.24841	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.25514

236.0

[M+Na]+

556.23708

242.7

[M-H]-

532.24058

240.8

[M+NH4]+

551.28168

235.6

[M+K]+

572.21102

229.3

[M+H-H2O]+

516.24512

214.1

[M+HCOO]-

578.24606

244.1

[M+CH3COO]-

592.26171

238.3

[M+Na-2H]-

554.22253

230.5

[M]+

533.24731

226.1

[M]-

533.24841

226.1

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

Bdbm1139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe