CID 5467689

Nsc657871

Structural Information

Molecular Formula
C46H54O6S2
SMILES
COC1=CC=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
InChI
InChI=1S/C46H54O6S2/c1-49-41-25-17-39(18-26-41)45(47)29-15-37-11-21-43(22-12-37)51-31-35-53-33-9-7-5-3-4-6-8-10-34-54-36-32-52-44-23-13-38(14-24-44)16-30-46(48)40-19-27-42(50-2)28-20-40/h11-30H,3-10,31-36H2,1-2H3/b29-15+,30-16+
InChIKey
OUMTYXXUWYLGOM-CMNXJCJSSA-N
Compound name
(E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-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

766.3362 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.34348 289.4
[M+Na]+ 789.32542 286.3
[M-H]- 765.32892 296.3
[M+NH4]+ 784.37002 284.1
[M+K]+ 805.29936 276.7
[M+H-H2O]+ 749.33346 274.7
[M+HCOO]- 811.33440 294.9
[M+CH3COO]- 825.35005 284.7
[M+Na-2H]- 787.31087 280.5
[M]+ 766.33565 300.7
[M]- 766.33675 300.7
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.