CID 509938

Schembl7482084

Structural Information

Molecular Formula
C25H38N4OS
SMILES
CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NC3CCCCCC3)C(C)C
InChI
InChI=1S/C25H38N4OS/c1-15(2)18-13-20(16(3)4)22(21(14-18)17(5)6)23(30)27-25-29-28-24(31-25)26-19-11-9-7-8-10-12-19/h13-17,19H,7-12H2,1-6H3,(H,26,28)(H,27,29,30)
InChIKey
IMZVYNXVOVNIHZ-UHFFFAOYSA-N
Compound name
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

442.27664 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.28392 210.4
[M+Na]+ 465.26586 210.1
[M-H]- 441.26936 217.5
[M+NH4]+ 460.31046 217.9
[M+K]+ 481.23980 210.9
[M+H-H2O]+ 425.27390 200.1
[M+HCOO]- 487.27484 219.5
[M+CH3COO]- 501.29049 237.2
[M+Na-2H]- 463.25131 201.8
[M]+ 442.27609 206.2
[M]- 442.27719 206.2
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

patents stripe