CID 53426469

Ec 406-057-1

Structural Information

Molecular Formula
C23H18N2O8
SMILES
C1=CC(=CC=C1C(CO)CO)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])O
InChI
InChI=1S/C23H18N2O8/c26-9-12(10-27)11-1-3-13(4-2-11)24-14-5-7-16(28)20-18(14)22(30)19-15(25(32)33)6-8-17(29)21(19)23(20)31/h1-8,12,24,26-29H,9-10H2
InChIKey
OXIGDVJVFLVGMW-UHFFFAOYSA-N
Compound name
1-[4-(1,3-dihydroxypropan-2-yl)anilino]-4,5-dihydroxy-8-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.10632 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.113596 197.7
[M+Na]+ 473.095538 202.0
[M-H]- 449.099044 201.1
[M+NH4]+ 468.140143 204.0
[M+K]+ 489.069478 193.9
[M+H-H2O]+ 433.103580 193.1
[M+HCOO]- 495.104521 212.3
[M+CH3COO]- 509.120171 225.0
[M+Na-2H]- 471.080986 201.8
[M]+ 450.10577142 196.3
[M]- 450.10686858 196.3
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.