CID 6477636

Nsc705593

Structural Information

Molecular Formula
C38H46O7S4
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)/C(=C\C3=CC(=C(C=C3)OC(=O)CCCCC4SSCC4)OC)/CCC2)OC(=O)CCCCC5SSCC5
InChI
InChI=1S/C38H46O7S4/c1-42-34-24-26(14-16-32(34)44-36(39)12-5-3-10-30-18-20-46-48-30)22-28-8-7-9-29(38(28)41)23-27-15-17-33(35(25-27)43-2)45-37(40)13-6-4-11-31-19-21-47-49-31/h14-17,22-25,30-31H,3-13,18-21H2,1-2H3/b28-22-,29-23-
InChIKey
MXHCYEXTUGNNNW-UNVYMFJTSA-N
Compound name
[4-[(Z)-[(3Z)-3-[[4-[5-(dithiolan-3-yl)pentanoyloxy]-3-methoxyphenyl]methylidene]-2-oxocyclohexylidene]methyl]-2-methoxyphenyl] 5-(dithiolan-3-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.21265 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.21993 272.1
[M+Na]+ 765.20187 269.9
[M-H]- 741.20537 280.2
[M+NH4]+ 760.24647 272.5
[M+K]+ 781.17581 261.5
[M+H-H2O]+ 725.20991 266.6
[M+HCOO]- 787.21085 265.6
[M+CH3COO]- 801.22650 269.8
[M+Na-2H]- 763.18732 263.4
[M]+ 742.21210 273.0
[M]- 742.21320 273.0
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.