CID 102130343

1622008-73-4

Structural Information

Molecular Formula
C46H40N2O6S
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=C4C(=C(S3)C5=CC=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OCCO4)C8=CC=C(C=C8)OC
InChI
InChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3
InChIKey
JOJPNOVYPGLCMM-UHFFFAOYSA-N
Compound name
4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

748.2607 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.26798 278.7
[M+Na]+ 771.24992 297.2
[M+NH4]+ 766.29452 285.6
[M+K]+ 787.22386 285.7
[M-H]- 747.25342 297.4
[M+Na-2H]- 769.23537 292.4
[M]+ 748.26015 287.7
[M]- 748.26125 287.7
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

patents stripe