CID 138401740

71583-14-7

Structural Information

Molecular Formula
C56H32N4O8S2
SMILES
C1=CC=C(C=C1)C(=NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)N=C(C5=C(C6=C(C=C5)SC7=CC=CC=C7S6)C(=NC8=CC=CC9=C8C(=O)C1=C(C9=O)C(=CC=C1)N=C(C1=CC=CC=C1)O)O)O)O
InChI
InChI=1S/C56H32N4O8S2/c61-48-33-19-11-23-38(45(33)50(63)31-17-9-21-36(43(31)48)57-53(65)29-13-3-1-4-14-29)59-55(67)35-27-28-42-52(70-41-26-8-7-25-40(41)69-42)47(35)56(68)60-39-24-12-20-34-46(39)51(64)32-18-10-22-37(44(32)49(34)62)58-54(66)30-15-5-2-6-16-30/h1-28H,(H,57,65)(H,58,66)(H,59,67)(H,60,68)
InChIKey
FBRLPUMADCCGJZ-UHFFFAOYSA-N
Compound name
1-N,2-N-bis[5-[[hydroxy(phenyl)methylidene]amino]-9,10-dioxoanthracen-1-yl]thianthrene-1,2-dicarboximidic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

952.16614 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.17342 292.8
[M+Na]+ 975.15536 305.6
[M-H]- 951.15886 298.6
[M+NH4]+ 970.19996 300.5
[M+K]+ 991.12930 294.7
[M+H-H2O]+ 935.16340 277.2
[M+HCOO]- 997.16434 300.8
[M+CH3COO]- 1011.1800 302.8
[M+Na-2H]- 973.14081 317.9
[M]+ 952.16559 344.9
[M]- 952.16669 344.9
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.