CID 175208

72829-41-5

Structural Information

Molecular Formula
C22H17N3O7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)NC(=O)CO)S(=O)(=O)O)N
InChI
InChI=1S/C22H17N3O7S/c23-20-16(33(30,31)32)9-15(24-11-5-7-12(8-6-11)25-17(27)10-26)18-19(20)22(29)14-4-2-1-3-13(14)21(18)28/h1-9,24,26H,10,23H2,(H,25,27)(H,30,31,32)
InChIKey
VPRGOVMGZCHYKD-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[(2-hydroxyacetyl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.07874 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.08602 202.0
[M+Na]+ 490.06796 211.7
[M+NH4]+ 485.11256 205.7
[M+K]+ 506.04190 206.3
[M-H]- 466.07146 204.5
[M+Na-2H]- 488.05341 205.9
[M]+ 467.07819 204.1
[M]- 467.07929 204.1
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.