CID 53431510

89923-47-7

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 277.9
[M+Na]+ 843.15202 284.0
[M+NH4]+ 838.19662 282.5
[M+K]+ 859.12596 283.2
[M-H]- 819.15552 278.4
[M+Na-2H]- 841.13747 298.3
[M]+ 820.16225 281.3
[M]- 820.16335 281.3
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.