CID 56842456

85666-02-0

Structural Information

Molecular Formula
C23H20N2O6S
SMILES
C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OCCCS(=O)(=O)O
InChI
InChI=1S/C23H20N2O6S/c24-21-18(31-11-6-12-32(28,29)30)13-17(25-14-7-2-1-3-8-14)19-20(21)23(27)16-10-5-4-9-15(16)22(19)26/h1-5,7-10,13,25H,6,11-12,24H2,(H,28,29,30)
InChIKey
GDEZXERDRBLICA-UHFFFAOYSA-N
Compound name
3-(1-amino-4-anilino-9,10-dioxoanthracen-2-yl)oxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

452.10422 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.11150 201.5
[M+Na]+ 475.09344 208.4
[M-H]- 451.09694 207.6
[M+NH4]+ 470.13804 210.7
[M+K]+ 491.06738 203.0
[M+H-H2O]+ 435.10148 192.7
[M+HCOO]- 497.10242 215.3
[M+CH3COO]- 511.11807 234.2
[M+Na-2H]- 473.07889 206.5
[M]+ 452.10367 205.4
[M]- 452.10477 205.4
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.