CID 53431510

2,5-thiophenedicarboxamide, n,n'-bis(5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl)-

Structural Information

Molecular Formula
C48H28N4O8S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)C5=CC=C(S5)C(=O)NC6=CC=CC7=C6C(=O)C8=C(C7=O)C(=CC=C8)NC(=O)C9=CC=CC=C9
InChI
InChI=1S/C48H28N4O8S/c53-41-29-17-9-21-33(39(29)43(55)27-15-7-19-31(37(27)41)49-45(57)25-11-3-1-4-12-25)51-47(59)35-23-24-36(61-35)48(60)52-34-22-10-18-30-40(34)44(56)28-16-8-20-32(38(28)42(30)54)50-46(58)26-13-5-2-6-14-26/h1-24H,(H,49,57)(H,50,58)(H,51,59)(H,52,60)
InChIKey
RNDNNQUALPYABR-UHFFFAOYSA-N
Compound name
2-N,5-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)thiophene-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.1628 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.17008 276.7
[M+Na]+ 843.15202 288.3
[M-H]- 819.15552 282.6
[M+NH4]+ 838.19662 283.8
[M+K]+ 859.12596 280.8
[M+H-H2O]+ 803.16006 258.7
[M+HCOO]- 865.16100 284.5
[M+CH3COO]- 879.17665 287.0
[M+Na-2H]- 841.13747 300.4
[M]+ 820.16225 323.6
[M]- 820.16335 323.6
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.