CID 5467692

Nsc657874

Structural Information

Molecular Formula
C48H58O8S2
SMILES
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCCSCCCCCCCCCCSCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC(=C(C=C4)OC)OC)OC
InChI
InChI=1S/C48H58O8S2/c1-51-45-27-19-39(35-47(45)53-3)43(49)25-17-37-13-21-41(22-14-37)55-29-33-57-31-11-9-7-5-6-8-10-12-32-58-34-30-56-42-23-15-38(16-24-42)18-26-44(50)40-20-28-46(52-2)48(36-40)54-4/h13-28,35-36H,5-12,29-34H2,1-4H3/b25-17+,26-18+
InChIKey
CKRPKOUXYJQIJF-RPCRKUJJSA-N
Compound name
(E)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.3573 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.36458 301.5
[M+Na]+ 849.34652 297.7
[M-H]- 825.35002 308.4
[M+NH4]+ 844.39112 293.7
[M+K]+ 865.32046 290.0
[M+H-H2O]+ 809.35456 286.1
[M+HCOO]- 871.35550 306.4
[M+CH3COO]- 885.37115 296.0
[M+Na-2H]- 847.33197 291.7
[M]+ 826.35675 316.6
[M]- 826.35785 316.6
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.