CID 88436

1,4-dihydroxy-2-((3-methoxypropyl)amino)anthraquinone

Structural Information

Molecular Formula
C18H17NO5
SMILES
COCCCNC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C18H17NO5/c1-24-8-4-7-19-12-9-13(20)14-15(18(12)23)17(22)11-6-3-2-5-10(11)16(14)21/h2-3,5-6,9,19-20,23H,4,7-8H2,1H3
InChIKey
DCFOEKQHOISDOS-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-2-(3-methoxypropylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

327.1107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.117976 171.7
[M+Na]+ 350.099918 180.4
[M-H]- 326.103424 175.0
[M+NH4]+ 345.144523 186.7
[M+K]+ 366.073858 175.9
[M+H-H2O]+ 310.107960 164.6
[M+HCOO]- 372.108901 190.4
[M+CH3COO]- 386.124551 210.8
[M+Na-2H]- 348.085366 176.3
[M]+ 327.11015142 174.7
[M]- 327.11124858 174.7
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

patents stripe