CID 21290388

6247-37-6

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 203.3
[M+Na]+ 488.08868 209.8
[M-H]- 464.09218 209.5
[M+NH4]+ 483.13328 211.6
[M+K]+ 504.06262 204.9
[M+H-H2O]+ 448.09672 194.7
[M+HCOO]- 510.09766 217.0
[M+CH3COO]- 524.11331 241.6
[M+Na-2H]- 486.07413 207.7
[M]+ 465.09891 205.8
[M]- 465.10001 205.8
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