CID 5470826

Nsc705592

Structural Information

Molecular Formula
C37H44O8S4
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)CCCCC3SSCC3)OC)OC(=O)CCCCC4SSCC4
InChI
InChI=1S/C37H44O8S4/c1-42-34-23-26(13-17-32(34)44-36(40)9-5-3-7-30-19-21-46-48-30)11-15-28(38)25-29(39)16-12-27-14-18-33(35(24-27)43-2)45-37(41)10-6-4-8-31-20-22-47-49-31/h11-18,23-24,30-31H,3-10,19-22,25H2,1-2H3/b15-11+,16-12+
InChIKey
DPVWJNIHOZALNN-JOBJLJCHSA-N
Compound name
[4-[(1E,6E)-7-[4-[5-(dithiolan-3-yl)pentanoyloxy]-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 5-(dithiolan-3-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.1919 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.19918 275.7
[M+Na]+ 767.18112 272.6
[M-H]- 743.18462 281.4
[M+NH4]+ 762.22572 275.6
[M+K]+ 783.15506 264.7
[M+H-H2O]+ 727.18916 269.8
[M+HCOO]- 789.19010 269.8
[M+CH3COO]- 803.20575 269.8
[M+Na-2H]- 765.16657 267.4
[M]+ 744.19135 280.8
[M]- 744.19245 280.8
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.