CID 21118122

Dtxsid10888715

Structural Information

Molecular Formula
C22H18N2O6S
SMILES
CC1=CC(=C(C=C1)OC)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O6S/c1-11-7-8-16(30-2)14(9-11)24-15-10-17(31(27,28)29)20(23)19-18(15)21(25)12-5-3-4-6-13(12)22(19)26/h3-10,24H,23H2,1-2H3,(H,27,28,29)
InChIKey
MNEQIXSBDMRSHC-UHFFFAOYSA-N
Compound name
1-amino-4-(2-methoxy-5-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.08856 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09584 199.1
[M+Na]+ 461.07778 207.9
[M-H]- 437.08128 206.0
[M+NH4]+ 456.12238 209.4
[M+K]+ 477.05172 203.0
[M+H-H2O]+ 421.08582 190.7
[M+HCOO]- 483.08676 213.0
[M+CH3COO]- 497.10241 234.2
[M+Na-2H]- 459.06323 203.0
[M]+ 438.08801 203.5
[M]- 438.08911 203.5
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.