CID 3000385

Nsc641284

Structural Information

Molecular Formula
C38H20Cl6O8S6
SMILES
C1=CC=C(C(=C1)C2=C/C(=C(\SS/C(=C\3/SSC(=C3)C4=CC=CC=C4Cl)/C(=O)C5=C(C(=C(C=C5)OCC(=O)O)Cl)Cl)/C(=O)C6=C(C(=C(C=C6)OCC(=O)O)Cl)Cl)/SS2)Cl
InChI
InChI=1S/C38H20Cl6O8S6/c39-21-7-3-1-5-17(21)25-13-27(55-53-25)37(35(49)19-9-11-23(33(43)31(19)41)51-15-29(45)46)57-58-38(28-14-26(54-56-28)18-6-2-4-8-22(18)40)36(50)20-10-12-24(34(44)32(20)42)52-16-30(47)48/h1-14H,15-16H2,(H,45,46)(H,47,48)/b37-27+,38-28+
InChIKey
RAODMWMZJGUUKI-RIGUPBQNSA-N
Compound name
2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(2-chlorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(2-chlorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.76135 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.7686 249.0
[M+Na]+ 1028.7506 247.4
[M-H]- 1004.7541 254.2
[M+NH4]+ 1023.7952 243.9
[M+K]+ 1044.7245 245.5
[M+H-H2O]+ 988.75861 253.3
[M+HCOO]- 1050.7596 220.1
[M+CH3COO]- 1064.7752 245.6
[M+Na-2H]- 1026.7360 250.4
[M]+ 1005.7608 247.7
[M]- 1005.7619 247.7
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.