CID 3000388

Nsc641282

Structural Information

Molecular Formula
C40H26Cl4O8S6
SMILES
CC1=CC(=CC=C1)C2=C/C(=C(\SS/C(=C\3/SSC(=C3)C4=CC=CC(=C4)C)/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
InChI
InChI=1S/C40H26Cl4O8S6/c1-19-5-3-7-21(13-19)27-15-29(55-53-27)39(37(49)23-9-11-25(35(43)33(23)41)51-17-31(45)46)57-58-40(30-16-28(54-56-30)22-8-4-6-20(2)14-22)38(50)24-10-12-26(36(44)34(24)42)52-18-32(47)48/h3-16H,17-18H2,1-2H3,(H,45,46)(H,47,48)/b39-29+,40-30+
InChIKey
BVYDMAWCWJHUAI-NXRKLTDKSA-N
Compound name
2-[4-[(2E)-2-[[(1E)-2-[4-(carboxymethoxy)-2,3-dichlorophenyl]-1-[5-(3-methylphenyl)dithiol-3-ylidene]-2-oxoethyl]disulfanyl]-2-[5-(3-methylphenyl)dithiol-3-ylidene]acetyl]-2,3-dichlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

965.8706 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.87788 264.7
[M+Na]+ 988.85982 263.9
[M-H]- 964.86332 271.5
[M+NH4]+ 983.90442 259.6
[M+K]+ 1004.8338 257.7
[M+H-H2O]+ 948.86786 267.4
[M+HCOO]- 1010.8688 239.4
[M+CH3COO]- 1024.8845 261.6
[M+Na-2H]- 986.84527 267.1
[M]+ 965.87005 265.5
[M]- 965.87115 265.5
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.