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]+ 453.111496 201.5
[M+Na]+ 475.093438 208.4
[M-H]- 451.096944 207.6
[M+NH4]+ 470.138043 210.7
[M+K]+ 491.067378 203.0
[M+H-H2O]+ 435.101480 192.7
[M+HCOO]- 497.102421 215.3
[M+CH3COO]- 511.118071 234.2
[M+Na-2H]- 473.078886 206.5
[M]+ 452.10367142 205.4
[M]- 452.10476858 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.