CID 374815

Nsc653152

Structural Information

Molecular Formula
C54H54O8S8
SMILES
C1C(CSCS1)C2=CC=CC=C2COC(=O)C3=CC(=C(C=C3C(=O)OCC4=CC=CC=C4C5CSCSC5)C(=O)OCC6=CC=CC=C6C7CSCSC7)C(=O)OCC8=CC=CC=C8C9CSCSC9
InChI
InChI=1S/C54H54O8S8/c55-51(59-19-35-9-1-5-13-43(35)39-23-63-31-64-24-39)47-17-49(53(57)61-21-37-11-3-7-15-45(37)41-27-67-33-68-28-41)50(54(58)62-22-38-12-4-8-16-46(38)42-29-69-34-70-30-42)18-48(47)52(56)60-20-36-10-2-6-14-44(36)40-25-65-32-66-26-40/h1-18,39-42H,19-34H2
InChIKey
BISMSHPAWYEYKC-UHFFFAOYSA-N
Compound name
tetrakis[[2-(1,3-dithian-5-yl)phenyl]methyl] benzene-1,2,4,5-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1086.1584 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.1657 292.5
[M+Na]+ 1109.1476 284.3
[M-H]- 1085.1511 290.9
[M+NH4]+ 1104.1922 277.6
[M+K]+ 1125.1216 271.9
[M+H-H2O]+ 1069.1557 286.6
[M+HCOO]- 1131.1566 269.6
[M+CH3COO]- 1145.1723 280.8
[M+Na-2H]- 1107.1331 305.5
[M]+ 1086.1579 270.3
[M]- 1086.1589 270.3
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.