CID 85467

16517-80-9

Structural Information

Molecular Formula
C22H17NO7S
SMILES
CCOC1=CC=C(C=C1)S(=O)(=O)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H17NO7S/c1-2-29-12-7-9-13(10-8-12)31(27,28)30-17-11-16(24)18-19(20(17)23)22(26)15-6-4-3-5-14(15)21(18)25/h3-11,24H,2,23H2,1H3
InChIKey
JNVVHAUTUNBSEZ-UHFFFAOYSA-N
Compound name
(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl) 4-ethoxybenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.07257 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.079846 198.6
[M+Na]+ 462.061788 207.3
[M-H]- 438.065294 205.5
[M+NH4]+ 457.106393 208.9
[M+K]+ 478.035728 202.9
[M+H-H2O]+ 422.069830 190.1
[M+HCOO]- 484.070771 211.9
[M+CH3COO]- 498.086421 229.6
[M+Na-2H]- 460.047236 202.7
[M]+ 439.07202142 204.7
[M]- 439.07311858 204.7
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.