CID 394060

Nsc697178

Structural Information

Molecular Formula
C28H36N6O4S2
SMILES
COC1=CC=C(C=C1)NCN2C(=S)OC(=N2)CCCCCCCCC3=NN(C(=S)O3)CNC4=CC=C(C=C4)OC
InChI
InChI=1S/C28H36N6O4S2/c1-35-23-15-11-21(12-16-23)29-19-33-27(39)37-25(31-33)9-7-5-3-4-6-8-10-26-32-34(28(40)38-26)20-30-22-13-17-24(36-2)18-14-22/h11-18,29-30H,3-10,19-20H2,1-2H3
InChIKey
QYUMVTGEEBDFGS-UHFFFAOYSA-N
Compound name
3-[(4-methoxyanilino)methyl]-5-[8-[4-[(4-methoxyanilino)methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.22394 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23122 237.1
[M+Na]+ 607.21316 245.7
[M-H]- 583.21666 247.2
[M+NH4]+ 602.25776 237.4
[M+K]+ 623.18710 238.5
[M+H-H2O]+ 567.22120 227.6
[M+HCOO]- 629.22214 249.4
[M+CH3COO]- 643.23779 255.8
[M+Na-2H]- 605.19861 233.0
[M]+ 584.22339 249.4
[M]- 584.22449 249.4
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.