CID 3000384

Nsc641281

Structural Information

Molecular Formula
C38H20Br2Cl4O8S6
SMILES
C1=CC(=CC=C1C2=C/C(=C(\SS/C(=C\3/SSC(=C3)C4=CC=C(C=C4)Br)/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)Br
InChI
InChI=1S/C38H20Br2Cl4O8S6/c39-19-5-1-17(2-6-19)25-13-27(55-53-25)37(35(49)21-9-11-23(33(43)31(21)41)51-15-29(45)46)57-58-38(28-14-26(54-56-28)18-3-7-20(40)8-4-18)36(50)22-10-12-24(34(44)32(22)42)52-16-30(47)48/h1-14H,15-16H2,(H,45,46)(H,47,48)/b37-27+,38-28+
InChIKey
CFGGOWFXJVIRMZ-RIGUPBQNSA-N
Compound name
2-[4-[(2E)-2-[5-(4-bromophenyl)dithiol-3-ylidene]-2-[[(1E)-1-[5-(4-bromophenyl)dithiol-3-ylidene]-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-2-oxoethyl]disulfanyl]acetyl]-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1093.6603 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6676 194.9
[M+Na]+ 1116.6495 200.0
[M-H]- 1092.6530 204.0
[M+NH4]+ 1111.6941 195.1
[M+K]+ 1132.6235 188.2
[M+H-H2O]+ 1076.6576 208.9
[M+HCOO]- 1138.6585 175.6
[M+CH3COO]- 1152.6742 198.4
[M+Na-2H]- 1114.6350 204.0
[M]+ 1093.6598 219.5
[M]- 1093.6608 219.5
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.