CID 117887

26869-99-8

Structural Information

Molecular Formula
C20H14N2O8S
SMILES
C1=CC(=CC=C1C2=CC(=C3C(=C2N)C(=O)C4=C(C3=O)C(=CC(=C4O)S(=O)(=O)O)N)O)O
InChI
InChI=1S/C20H14N2O8S/c21-10-6-12(31(28,29)30)18(25)16-13(10)19(26)14-11(24)5-9(17(22)15(14)20(16)27)7-1-3-8(23)4-2-7/h1-6,23-25H,21-22H2,(H,28,29,30)
InChIKey
YFKFBKUGGPWWFB-UHFFFAOYSA-N
Compound name
4,8-diamino-1,5-dihydroxy-7-(4-hydroxyphenyl)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0471 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.05438 196.6
[M+Na]+ 465.03632 205.4
[M-H]- 441.03982 199.8
[M+NH4]+ 460.08092 204.5
[M+K]+ 481.01026 200.9
[M+H-H2O]+ 425.04436 189.5
[M+HCOO]- 487.04530 206.0
[M+CH3COO]- 501.06095 231.0
[M+Na-2H]- 463.02177 199.1
[M]+ 442.04655 198.2
[M]- 442.04765 198.2
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