CID 5467691

Nsc657873

Structural Information

Molecular Formula
C44H50O8
SMILES
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OCCCCCCCCCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC(=C(C=C4)OC)OC)OC
InChI
InChI=1S/C44H50O8/c1-47-38-24-25-39(43(32-38)49-3)41(46)27-18-34-15-22-37(23-16-34)52-30-12-10-8-6-5-7-9-11-29-51-36-20-13-33(14-21-36)17-26-40(45)35-19-28-42(48-2)44(31-35)50-4/h13-28,31-32H,5-12,29-30H2,1-4H3/b26-17+,27-18+
InChIKey
VDLPOXWIQQDDGZ-HEPXYTLMSA-N
Compound name
(E)-1-(3,4-dimethoxyphenyl)-3-[4-[10-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.3506 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.35788 281.3
[M+Na]+ 729.33982 280.3
[M-H]- 705.34332 290.5
[M+NH4]+ 724.38442 277.4
[M+K]+ 745.31376 275.4
[M+H-H2O]+ 689.34786 265.1
[M+HCOO]- 751.34880 296.6
[M+CH3COO]- 765.36445 281.2
[M+Na-2H]- 727.32527 272.2
[M]+ 706.35005 292.7
[M]- 706.35115 292.7
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.