CID 50434

2-methoxy-3-piperidinomethylanthraquinone

Structural Information

Molecular Formula
C21H21NO3
SMILES
COC1=CC2=C(C=C1CC3CCCNC3)C(=O)C4=CC=CC=C4C2=O
InChI
InChI=1S/C21H21NO3/c1-25-19-11-18-17(10-14(19)9-13-5-4-8-22-12-13)20(23)15-6-2-3-7-16(15)21(18)24/h2-3,6-7,10-11,13,22H,4-5,8-9,12H2,1H3
InChIKey
UPTCUNSOIBCWJQ-UHFFFAOYSA-N
Compound name
2-methoxy-3-(piperidin-3-ylmethyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 179.5
[M+Na]+ 358.14135 185.8
[M-H]- 334.14485 184.2
[M+NH4]+ 353.18595 192.7
[M+K]+ 374.11529 179.5
[M+H-H2O]+ 318.14939 169.8
[M+HCOO]- 380.15033 192.9
[M+CH3COO]- 394.16598 188.4
[M+Na-2H]- 356.12680 181.9
[M]+ 335.15158 175.9
[M]- 335.15268 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.