CID 149318

2-(((4,5-dihydro-6-acephenanthrylenyl)methyl)amino)-2-methyl-1,3-propanediol methanesulfonate

Structural Information

Molecular Formula
C21H23NO2
SMILES
CC(CO)(CO)NCC1=C2CCC3=C2C(=CC=C3)C4=CC=CC=C41
InChI
InChI=1S/C21H23NO2/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/h2-8,22-24H,9-13H2,1H3
InChIKey
LOUZLGIOPQXIPS-UHFFFAOYSA-N
Compound name
2-(4,5-dihydroacephenanthrylen-6-ylmethylamino)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

321.17288 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 175.9
[M+Na]+ 344.16210 188.7
[M+NH4]+ 339.20670 185.2
[M+K]+ 360.13604 182.3
[M-H]- 320.16560 178.9
[M+Na-2H]- 342.14755 180.3
[M]+ 321.17233 178.7
[M]- 321.17343 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe