CID 9588718

139207-43-5

Structural Information

Molecular Formula
C29H28N4O5S2
SMILES
CC1=CC=CC=C1NCN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N/N=C/C4=CC(=C(C=C4)OC)OC)/SC2=S
InChI
InChI=1S/C29H28N4O5S2/c1-19-6-4-5-7-23(19)30-18-33-28(35)26(40-29(33)39)15-20-8-11-22(12-9-20)38-17-27(34)32-31-16-21-10-13-24(36-2)25(14-21)37-3/h4-16,30H,17-18H2,1-3H3,(H,32,34)/b26-15+,31-16+
InChIKey
ZUTDCJXGHUXSIQ-GNKBDSHPSA-N
Compound name
N-[(E)-(3,4-dimethoxyphenyl)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

576.1501 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.15738 237.0
[M+Na]+ 599.13932 241.2
[M-H]- 575.14282 248.3
[M+NH4]+ 594.18392 241.1
[M+K]+ 615.11326 233.5
[M+H-H2O]+ 559.14736 226.2
[M+HCOO]- 621.14830 250.2
[M+CH3COO]- 635.16395 260.1
[M+Na-2H]- 597.12477 233.5
[M]+ 576.14955 242.6
[M]- 576.15065 242.6
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.