CID 5467688

Nsc657870

Structural Information

Molecular Formula
C42H46O6
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
InChI
InChI=1S/C42H46O6/c1-45-37-25-17-35(18-26-37)41(43)29-15-33-11-21-39(22-12-33)47-31-9-7-5-3-4-6-8-10-32-48-40-23-13-34(14-24-40)16-30-42(44)36-19-27-38(46-2)28-20-36/h11-30H,3-10,31-32H2,1-2H3/b29-15+,30-16+
InChIKey
PBMJSICNGYORIH-CMNXJCJSSA-N
Compound name
(E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-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

646.32947 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33675 268.6
[M+Na]+ 669.31869 267.6
[M-H]- 645.32219 277.5
[M+NH4]+ 664.36329 266.9
[M+K]+ 685.29263 260.6
[M+H-H2O]+ 629.32673 253.0
[M+HCOO]- 691.32767 284.5
[M+CH3COO]- 705.34332 269.3
[M+Na-2H]- 667.30414 261.2
[M]+ 646.32892 275.9
[M]- 646.33002 275.9
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.