CID 132104043

2102510-60-9

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

108
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 245.1
[M+Na]+ 1347.4626 264.5
[M-H]- 1323.4661 253.7
[M+NH4]+ 1342.5072 255.3
[M+K]+ 1363.4366 259.5
[M+H-H2O]+ 1307.4707 242.8
[M+HCOO]- 1369.4716 256.2
[M+CH3COO]- 1383.4873 258.3
[M+Na-2H]- 1345.4481 249.8
[M]+ 1324.4729 286.8
[M]- 1324.4739 286.8
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