CID 149320

2-((6-acephenanthrylenylmethyl)amino)-2-methyl-1,3-propanediol methanesulfonate

Structural Information

Molecular Formula

C₂₁H₂₁NO₂

SMILES

CC(CO)(CO)NCC1=C2C=CC3=C2C(=CC=C3)C4=CC=CC=C41

InChI

InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-19-16-7-3-2-6-15(16)17-8-4-5-14-9-10-18(19)20(14)17/h2-10,22-24H,11-13H2,1H3

InChIKey

SLALOZRZLIQEGO-UHFFFAOYSA-N

Compound name

2-(acephenanthrylen-6-ylmethylamino)-2-methylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 319.15723 Da
Monoisotopic Mass: 3.2
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]+	320.164506	176.0
[M+Na]+	342.146448	184.2
[M-H]-	318.149954	179.5
[M+NH4]+	337.191053	194.2
[M+K]+	358.120388	177.6
[M+H-H2O]+	302.154490	169.8
[M+HCOO]-	364.155431	194.7
[M+CH3COO]-	378.171081	186.7
[M+Na-2H]-	340.131896	184.1
[M]+	319.15668142	179.6
[M]-	319.15777858	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe