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

11
Patents

319.15723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 176.0
[M+Na]+ 342.14645 184.2
[M-H]- 318.14995 179.5
[M+NH4]+ 337.19105 194.2
[M+K]+ 358.12039 177.6
[M+H-H2O]+ 302.15449 169.8
[M+HCOO]- 364.15543 194.7
[M+CH3COO]- 378.17108 186.7
[M+Na-2H]- 340.13190 184.1
[M]+ 319.15668 179.6
[M]- 319.15778 179.6
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