CID 5467238

Nsc648892

Structural Information

Molecular Formula
C33H26Cl2O4
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)OCCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C33H26Cl2O4/c34-28-12-8-26(9-13-28)32(36)20-6-24-2-16-30(17-3-24)38-22-1-23-39-31-18-4-25(5-19-31)7-21-33(37)27-10-14-29(35)15-11-27/h2-21H,1,22-23H2/b20-6+,21-7+
InChIKey
BBVOEXBBDRZURQ-KPJWAMHRSA-N
Compound name
(E)-1-(4-chlorophenyl)-3-[4-[3-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1208 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.12808 235.7
[M+Na]+ 579.11002 241.2
[M-H]- 555.11352 246.0
[M+NH4]+ 574.15462 240.3
[M+K]+ 595.08396 231.7
[M+H-H2O]+ 539.11806 223.9
[M+HCOO]- 601.11900 245.6
[M+CH3COO]- 615.13465 246.9
[M+Na-2H]- 577.09547 231.8
[M]+ 556.12025 242.7
[M]- 556.12135 242.7
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.