CID 394062

Nsc697180

Structural Information

Molecular Formula
C34H36N6O4S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2NCN3C(=S)OC(=N3)CCCCCCCCC4=NN(C(=S)O4)CNC5=C(C=CC6=CC=CC=C65)O)O
InChI
InChI=1S/C34H36N6O4S2/c41-27-19-17-23-11-7-9-13-25(23)31(27)35-21-39-33(45)43-29(37-39)15-5-3-1-2-4-6-16-30-38-40(34(46)44-30)22-36-32-26-14-10-8-12-24(26)18-20-28(32)42/h7-14,17-20,35-36,41-42H,1-6,15-16,21-22H2
InChIKey
KEVVZHRAMSVWBI-UHFFFAOYSA-N
Compound name
3-[[(2-hydroxynaphthalen-1-yl)amino]methyl]-5-[8-[4-[[(2-hydroxynaphthalen-1-yl)amino]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

656.22394 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.23122 248.1
[M+Na]+ 679.21316 257.8
[M-H]- 655.21666 257.8
[M+NH4]+ 674.25776 246.4
[M+K]+ 695.18710 249.2
[M+H-H2O]+ 639.22120 240.2
[M+HCOO]- 701.22214 256.5
[M+CH3COO]- 715.23779 253.2
[M+Na-2H]- 677.19861 247.4
[M]+ 656.22339 259.2
[M]- 656.22449 259.2
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.