CID 9588717

139207-41-3

Structural Information

Molecular Formula
C28H26N4O4S2
SMILES
CC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N/N=C/C4=CC=C(C=C4)OC)/SC2=S
InChI
InChI=1S/C28H26N4O4S2/c1-19-5-3-4-6-24(19)29-18-32-27(34)25(38-28(32)37)15-20-7-13-23(14-8-20)36-17-26(33)31-30-16-21-9-11-22(35-2)12-10-21/h3-16,29H,17-18H2,1-2H3,(H,31,33)/b25-15+,30-16+
InChIKey
IMMQXQABVQKBFD-DYDQBANJSA-N
Compound name
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[4-[(E)-[3-[(2-methylanilino)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1395 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14678 230.0
[M+Na]+ 569.12872 234.6
[M-H]- 545.13222 241.3
[M+NH4]+ 564.17332 235.3
[M+K]+ 585.10266 226.1
[M+H-H2O]+ 529.13676 219.5
[M+HCOO]- 591.13770 243.5
[M+CH3COO]- 605.15335 253.8
[M+Na-2H]- 567.11417 227.1
[M]+ 546.13895 233.7
[M]- 546.14005 233.7
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.