CID 132104043

Eh-idtbr

Structural Information

Molecular Formula
C72H88N6O2S8
SMILES
CCCCC(CC)CC1(C2=CC3=C(C=C2C4=C1C=C(S4)C5=CC=C(C6=NSN=C56)/C=C\7/C(=O)N(C(=S)S7)CC)C(C8=C3SC(=C8)C9=CC=C(C1=NSN=C91)/C=C\1/C(=O)N(C(=S)S1)CC)(CC(CC)CCCC)CC(CC)CCCC)CC(CC)CCCC
InChI
InChI=1S/C72H88N6O2S8/c1-11-21-25-43(15-5)39-71(40-44(16-6)26-22-12-2)53-35-52-54(36-51(53)65-55(71)37-57(83-65)49-31-29-47(61-63(49)75-87-73-61)33-59-67(79)77(19-9)69(81)85-59)72(41-45(17-7)27-23-13-3,42-46(18-8)28-24-14-4)56-38-58(84-66(52)56)50-32-30-48(62-64(50)76-88-74-62)34-60-68(80)78(20-10)70(82)86-60/h29-38,43-46H,11-28,39-42H2,1-10H3/b59-33-,60-34-
InChIKey
HKJHYTKBDDVGRK-IOUDQCQMSA-N
Compound name
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-[9,9,18,18-tetrakis(2-ethylhexyl)-15-[7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

1324.4734 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.4807 330.4
[M+Na]+ 1347.4626 337.1
[M+NH4]+ 1342.5072 333.2
[M+K]+ 1363.4366 333.0
[M-H]- 1323.4661 331.0
[M+Na-2H]- 1345.4481 334.5
[M]+ 1324.4729 332.9
[M]- 1324.4739 332.9
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

patents stripe