CID 57062

Crisnatol

Structural Information

Molecular Formula

C₂₃H₂₃NO₂

SMILES

CC(CO)(CO)NCC1=CC2=C(C=CC3=CC=CC=C32)C4=CC=CC=C41

InChI

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

InChIKey

SBRXTSOCZITGQG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 19517
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	184.1
[M+Na]+	368.16210	199.5
[M+NH4]+	363.20670	193.4
[M+K]+	384.13604	189.9
[M-H]-	344.16560	188.7
[M+Na-2H]-	366.14755	191.3
[M]+	345.17233	187.9
[M]-	345.17343	187.9

Literature stripe

literature stripe

Patent stripe

patents stripe