CID 3000383

Nsc641283

Structural Information

Molecular Formula
C38H20Cl4F2O8S6
SMILES
C1=CC(=CC=C1C2=C/C(=C(\SS/C(=C\3/SSC(=C3)C4=CC=C(C=C4)F)/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)F
InChI
InChI=1S/C38H20Cl4F2O8S6/c39-31-21(9-11-23(33(31)41)51-15-29(45)46)35(49)37(27-13-25(53-55-27)17-1-5-19(43)6-2-17)57-58-38(28-14-26(54-56-28)18-3-7-20(44)8-4-18)36(50)22-10-12-24(34(42)32(22)40)52-16-30(47)48/h1-14H,15-16H2,(H,45,46)(H,47,48)/b37-27+,38-28+
InChIKey
ALWDXTSKOJXXNH-RIGUPBQNSA-N
Compound name
2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(4-fluorophenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(4-fluorophenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

973.82043 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.82771 259.5
[M+Na]+ 996.80965 259.4
[M-H]- 972.81315 264.5
[M+NH4]+ 991.85425 254.1
[M+K]+ 1012.7836 252.6
[M+H-H2O]+ 956.81769 261.1
[M+HCOO]- 1018.8186 233.4
[M+CH3COO]- 1032.8343 256.4
[M+Na-2H]- 994.79510 262.0
[M]+ 973.81988 259.4
[M]- 973.82098 259.4
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.