CID 21290388

Dtxsid70863008

Structural Information

Molecular Formula
C23H19N3O6S
SMILES
CC(=O)CNC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C23H19N3O6S/c1-12(27)11-25-13-6-8-14(9-7-13)26-17-10-18(33(30,31)32)21(24)20-19(17)22(28)15-4-2-3-5-16(15)23(20)29/h2-10,25-26H,11,24H2,1H3,(H,30,31,32)
InChIKey
WQPVCUAYWXYGSD-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-[4-(2-oxopropylamino)anilino]anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

465.09946 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10674 203.9
[M+Na]+ 488.08868 214.4
[M+NH4]+ 483.13328 208.4
[M+K]+ 504.06262 207.9
[M-H]- 464.09218 207.3
[M+Na-2H]- 486.07413 208.4
[M]+ 465.09891 206.5
[M]- 465.10001 206.5
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

patents stripe