CID 5469052

Nsc682093

Structural Information

Molecular Formula
C50H62O10S2
SMILES
COC1=CC(=CC(=C1OC)OC)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/C50H62O10S2/c1-53-45-33-39(34-46(54-2)49(45)57-5)43(51)25-19-37-15-21-41(22-16-37)59-27-31-61-29-13-11-9-7-8-10-12-14-30-62-32-28-60-42-23-17-38(18-24-42)20-26-44(52)40-35-47(55-3)50(58-6)48(36-40)56-4/h15-26,33-36H,7-14,27-32H2,1-6H3/b25-19+,26-20+
InChIKey
XXNJHRIAOSUPCG-FQHZWJPGSA-N
Compound name
(E)-3-[4-[2-[10-[2-[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.3784 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.38568 312.3
[M+Na]+ 909.36762 307.5
[M-H]- 885.37112 319.1
[M+NH4]+ 904.41222 302.0
[M+K]+ 925.34156 302.1
[M+H-H2O]+ 869.37566 296.3
[M+HCOO]- 931.37660 316.5
[M+CH3COO]- 945.39225 307.0
[M+Na-2H]- 907.35307 301.8
[M]+ 886.37785 331.1
[M]- 886.37895 331.1
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.