CID 6477585

Nsc697196

Structural Information

Molecular Formula
C46H50N4O8S2
SMILES
COC1=C(C=C(C=C1)/C=C/2\SC(N(C2=O)NC(=O)CCCCCCCCC(=O)NN3C(=O)/C(=C/C4=CC(=C(C=C4)OC)OC)/SC3C5=CC=CC=C5)C6=CC=CC=C6)OC
InChI
InChI=1S/C46H50N4O8S2/c1-55-35-25-23-31(27-37(35)57-3)29-39-43(53)49(45(59-39)33-17-11-9-12-18-33)47-41(51)21-15-7-5-6-8-16-22-42(52)48-50-44(54)40(60-46(50)34-19-13-10-14-20-34)30-32-24-26-36(56-2)38(28-32)58-4/h9-14,17-20,23-30,45-46H,5-8,15-16,21-22H2,1-4H3,(H,47,51)(H,48,52)/b39-29-,40-30-
InChIKey
AZSJLZZMBOENIG-LDIFZFAOSA-N
Compound name
N,N'-bis[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.307 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.31428 293.5
[M+Na]+ 873.29622 290.9
[M-H]- 849.29972 306.7
[M+NH4]+ 868.34082 285.7
[M+K]+ 889.27016 285.3
[M+H-H2O]+ 833.30426 282.7
[M+HCOO]- 895.30520 298.2
[M+CH3COO]- 909.32085 303.1
[M+Na-2H]- 871.28167 283.0
[M]+ 850.30645 300.7
[M]- 850.30755 300.7
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.