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
1
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]+ 451.11360 197.7
[M+Na]+ 473.09554 202.0
[M-H]- 449.09904 201.1
[M+NH4]+ 468.14014 204.0
[M+K]+ 489.06948 193.9
[M+H-H2O]+ 433.10358 193.1
[M+HCOO]- 495.10452 212.3
[M+CH3COO]- 509.12017 225.0
[M+Na-2H]- 471.08099 201.8
[M]+ 450.10577 196.3
[M]- 450.10687 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.