CID 5466902

Nsc645381

Structural Information

Molecular Formula
C40H40Cl2O4
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)OCCCCCCCCCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C40H40Cl2O4/c41-35-19-15-33(16-20-35)39(43)27-13-31-9-23-37(24-10-31)45-29-7-5-3-1-2-4-6-8-30-46-38-25-11-32(12-26-38)14-28-40(44)34-17-21-36(42)22-18-34/h9-28H,1-8,29-30H2/b27-13+,28-14+
InChIKey
GWEOPBQNEBFATJ-OCHFTUDZSA-N
Compound name
(E)-1-(4-chlorophenyl)-3-[4-[10-[4-[(E)-3-(4-chlorophenyl)-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

654.23035 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.23763 265.2
[M+Na]+ 677.21957 267.4
[M-H]- 653.22307 273.9
[M+NH4]+ 672.26417 265.6
[M+K]+ 693.19351 256.7
[M+H-H2O]+ 637.22761 251.8
[M+HCOO]- 699.22855 272.6
[M+CH3COO]- 713.24420 265.7
[M+Na-2H]- 675.20502 257.7
[M]+ 654.22980 274.2
[M]- 654.23090 274.2
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.