CID 92069

2-anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[[(4-methylphenyl)sulfonyl]amino]-9,10-dioxo-, phenyl ester

Structural Information

Molecular Formula
C27H20N2O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)OC5=CC=CC=C5
InChI
InChI=1S/C27H20N2O7S2/c1-16-11-13-18(14-12-16)37(32,33)29-21-15-22(38(34,35)36-17-7-3-2-4-8-17)25(28)24-23(21)26(30)19-9-5-6-10-20(19)27(24)31/h2-15,29H,28H2,1H3
InChIKey
XRCIHAXFOYOKAF-UHFFFAOYSA-N
Compound name
phenyl 1-amino-4-[(4-methylphenyl)sulfonylamino]-9,10-dioxoanthracene-2-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.07117 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.07845 224.8
[M+Na]+ 571.06039 231.5
[M-H]- 547.06389 233.8
[M+NH4]+ 566.10499 230.0
[M+K]+ 587.03433 225.8
[M+H-H2O]+ 531.06843 215.0
[M+HCOO]- 593.06937 233.5
[M+CH3COO]- 607.08502 250.5
[M+Na-2H]- 569.04584 232.3
[M]+ 548.07062 229.6
[M]- 548.07172 229.6
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.