CID 197293

2-((4-chrysenylmethyl)amino)-2-methyl-1,3-propanediol methanesulfonate

Structural Information

Molecular Formula

C₂₃H₂₃NO₂

SMILES

CC(CO)(CO)NCC1=CC=CC2=C1C3=C(C=C2)C4=CC=CC=C4C=C3

InChI

InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-18-7-4-6-17-10-11-20-19-8-3-2-5-16(19)9-12-21(20)22(17)18/h2-12,24-26H,13-15H2,1H3

InChIKey

TYJKDKFVEBTYJO-UHFFFAOYSA-N

Compound name

2-(chrysen-4-ylmethylamino)-2-methylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 345.17288 Da
Monoisotopic Mass: 3.9
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]+	346.180156	181.8
[M+Na]+	368.162098	189.1
[M-H]-	344.165604	185.2
[M+NH4]+	363.206703	196.5
[M+K]+	384.136038	182.1
[M+H-H2O]+	328.170140	173.9
[M+HCOO]-	390.171081	198.8
[M+CH3COO]-	404.186731	191.3
[M+Na-2H]-	366.147546	191.2
[M]+	345.17233142	183.2
[M]-	345.17342858	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe