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]+ 440.07985 198.6
[M+Na]+ 462.06179 207.3
[M-H]- 438.06529 205.5
[M+NH4]+ 457.10639 208.9
[M+K]+ 478.03573 202.9
[M+H-H2O]+ 422.06983 190.1
[M+HCOO]- 484.07077 211.9
[M+CH3COO]- 498.08642 229.6
[M+Na-2H]- 460.04724 202.7
[M]+ 439.07202 204.7
[M]- 439.07312 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.