CID 6477422

Nsc659632

Structural Information

Molecular Formula
C26H27NO5S2
SMILES
CCCCOC(=O)C(=O)/C(=C/N1C(=O)/C(=C\C(=C/C2=CC=CC=C2)\C)/SC1=S)/C(=O)C=C(C)C
InChI
InChI=1S/C26H27NO5S2/c1-5-6-12-32-25(31)23(29)20(21(28)13-17(2)3)16-27-24(30)22(34-26(27)33)15-18(4)14-19-10-8-7-9-11-19/h7-11,13-16H,5-6,12H2,1-4H3/b18-14-,20-16+,22-15+
InChIKey
PAOGZVBCCVDOBT-VVSNQHRHSA-N
Compound name
butyl (3E)-6-methyl-3-[[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-2,4-dioxohept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.13306 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.14034 219.5
[M+Na]+ 520.12228 221.4
[M-H]- 496.12578 222.6
[M+NH4]+ 515.16688 226.8
[M+K]+ 536.09622 214.3
[M+H-H2O]+ 480.13032 212.5
[M+HCOO]- 542.13126 222.4
[M+CH3COO]- 556.14691 236.6
[M+Na-2H]- 518.10773 207.2
[M]+ 497.13251 222.8
[M]- 497.13361 222.8
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.