CID 371571

Nsc645900

Structural Information

Molecular Formula
C22H18N8O4S2
SMILES
CC1=C(SC(=N1)NC2=NN=C(O2)C3=CC=C(C=C3)C4=NN=C(O4)NC5=NC(=C(S5)C(=O)C)C)C(=O)C
InChI
InChI=1S/C22H18N8O4S2/c1-9-15(11(3)31)35-21(23-9)25-19-29-27-17(33-19)13-5-7-14(8-6-13)18-28-30-20(34-18)26-22-24-10(2)16(36-22)12(4)32/h5-8H,1-4H3,(H,23,25,29)(H,24,26,30)
InChIKey
RSIIOIFGZPDTRE-UHFFFAOYSA-N
Compound name
1-[2-[[5-[4-[5-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)amino]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.08923 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.09651 214.5
[M+Na]+ 545.07845 228.1
[M-H]- 521.08195 230.6
[M+NH4]+ 540.12305 219.2
[M+K]+ 561.05239 225.2
[M+H-H2O]+ 505.08649 210.4
[M+HCOO]- 567.08743 229.4
[M+CH3COO]- 581.10308 225.0
[M+Na-2H]- 543.06390 207.5
[M]+ 522.08868 227.3
[M]- 522.08978 227.3
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.