CID 6451233

1324-06-7

Structural Information

Molecular Formula
C22H18N2O8S2
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C(=C2)C)S(=O)(=O)ON)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O8S2/c1-11-7-8-15(17(9-11)33(27,28)29)24-16-10-12(2)22(34(30,31)32-23)19-18(16)20(25)13-5-3-4-6-14(13)21(19)26/h3-10,24H,23H2,1-2H3,(H,27,28,29)
InChIKey
CYICZTITLOJNSE-UHFFFAOYSA-N
Compound name
2-[(4-aminooxysulfonyl-3-methyl-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.05045 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.05773 210.2
[M+Na]+ 525.03967 217.3
[M-H]- 501.04317 215.5
[M+NH4]+ 520.08427 217.1
[M+K]+ 541.01361 212.5
[M+H-H2O]+ 485.04771 202.3
[M+HCOO]- 547.04865 217.7
[M+CH3COO]- 561.06430 241.9
[M+Na-2H]- 523.02512 217.1
[M]+ 502.04990 216.2
[M]- 502.05100 216.2
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

No patent data available for this compound.