CID 5135504

Chembl202815

Structural Information

Molecular Formula
C24H21NO8S
SMILES
COCCCNS(=O)(=O)C1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)O
InChI
InChI=1S/C24H21NO8S/c1-32-12-4-11-25-34(30,31)15-9-7-14(8-10-15)33-19-13-18(26)20-21(24(19)29)23(28)17-6-3-2-5-16(17)22(20)27/h2-3,5-10,13,25-26,29H,4,11-12H2,1H3
InChIKey
GGDDMALZGZOATQ-UHFFFAOYSA-N
Compound name
4-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(3-methoxypropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.0988 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.10608 208.0
[M+Na]+ 506.08802 214.7
[M-H]- 482.09152 213.4
[M+NH4]+ 501.13262 215.7
[M+K]+ 522.06196 210.6
[M+H-H2O]+ 466.09606 199.1
[M+HCOO]- 528.09700 219.8
[M+CH3COO]- 542.11265 236.2
[M+Na-2H]- 504.07347 212.4
[M]+ 483.09825 215.2
[M]- 483.09935 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.