CID 71449121

D-154

Structural Information

Molecular Formula

SMILES

C1[C@H](OCC(C1O)NCCC2=CC=C(C=C2)F)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H28FNO2/c27-22-13-11-19(12-14-22)15-16-28-23-18-30-25(17-24(23)29)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-26,28-29H,15-18H2/t23?,24?,25-/m0/s1

InChIKey

DTTQTDUZOHHUFF-STEQJIOHSA-N

Compound name

(2S)-2-benzhydryl-5-[2-(4-fluorophenyl)ethylamino]oxan-4-ol

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 15
Patents: 405.21042 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	406.21770	200.2
[M+Na]+	428.19964	202.2
[M-H]-	404.20314	209.0
[M+NH4]+	423.24424	207.1
[M+K]+	444.17358	196.5
[M+H-H2O]+	388.20768	188.0
[M+HCOO]-	450.20862	215.4
[M+CH3COO]-	464.22427	207.1
[M+Na-2H]-	426.18509	200.2
[M]+	405.20987	194.1
[M]-	405.21097	194.1

Literature stripe

Patent stripe