CID 5466901

Nsc645379

Structural Information

Molecular Formula
C44H48Cl2O4S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)OCCSCCCCCCCCCCSCCOC3=CC=C(C=C3)/C=C/C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C44H48Cl2O4S2/c45-39-19-15-37(16-20-39)43(47)27-13-35-9-23-41(24-10-35)49-29-33-51-31-7-5-3-1-2-4-6-8-32-52-34-30-50-42-25-11-36(12-26-42)14-28-44(48)38-17-21-40(46)22-18-38/h9-28H,1-8,29-34H2/b27-13+,28-14+
InChIKey
GMNFCQXGIVQZTD-OCHFTUDZSA-N
Compound name
(E)-1-(4-chlorophenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.2371 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.24438 281.2
[M+Na]+ 797.22632 281.2
[M-H]- 773.22982 288.9
[M+NH4]+ 792.27092 278.3
[M+K]+ 813.20026 269.0
[M+H-H2O]+ 757.23436 269.4
[M+HCOO]- 819.23530 278.7
[M+CH3COO]- 833.25095 281.1
[M+Na-2H]- 795.21177 272.2
[M]+ 774.23655 293.8
[M]- 774.23765 293.8
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.