CID 432861

Nsc-316158

Structural Information

Molecular Formula
C19H20N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)O)NCCCNCCO)O
InChI
InChI=1S/C19H20N2O5/c22-9-8-20-6-3-7-21-13-10-14(23)15-16(19(13)26)18(25)12-5-2-1-4-11(12)17(15)24/h1-2,4-5,10,20-23,26H,3,6-9H2
InChIKey
VKQCDUDECMFRJO-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-2-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14448 178.6
[M+Na]+ 379.12642 185.5
[M-H]- 355.12992 180.1
[M+NH4]+ 374.17102 191.2
[M+K]+ 395.10036 180.2
[M+H-H2O]+ 339.13446 171.2
[M+HCOO]- 401.13540 196.4
[M+CH3COO]- 415.15105 217.3
[M+Na-2H]- 377.11187 182.9
[M]+ 356.13665 179.5
[M]- 356.13775 179.5
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.