CID 150412

96403-59-7

Structural Information

Molecular Formula

C₂₃H₂₃NO₂

SMILES

CC(CO)(CO)NCC1=CC2=C(C=C1)C3=C(C=C2)C4=CC=CC=C4C=C3

InChI

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

InChIKey

PJCYKASYTLUHDZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
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]+	346.18016	181.8
[M+Na]+	368.16210	189.1
[M-H]-	344.16560	185.2
[M+NH4]+	363.20670	196.5
[M+K]+	384.13604	182.1
[M+H-H2O]+	328.17014	173.9
[M+HCOO]-	390.17108	198.8
[M+CH3COO]-	404.18673	191.3
[M+Na-2H]-	366.14755	191.2
[M]+	345.17233	183.2
[M]-	345.17343	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe