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 200.8
[M+Na]+ 490.06796 206.9
[M-H]- 466.07146 205.8
[M+NH4]+ 485.11256 208.3
[M+K]+ 506.04190 202.5
[M+H-H2O]+ 450.07600 192.5
[M+HCOO]- 512.07694 213.6
[M+CH3COO]- 526.09259 238.8
[M+Na-2H]- 488.05341 205.9
[M]+ 467.07819 202.6
[M]- 467.07929 202.6
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.