CID 6478797

Schembl7484810

Structural Information

Molecular Formula
C31H58N4OS
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C31H58N4OS/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29(36)33-31-35-34-30(37-31)32-28-26-24-22-20-12-10-8-6-4-2/h15-16H,3-14,17-28H2,1-2H3,(H,32,34)(H,33,35,36)/b16-15+
InChIKey
VMYQVOOQMKXECI-FOCLMDBBSA-N
Compound name
(E)-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

534.4331 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.440376 239.6
[M+Na]+ 557.422318 237.0
[M-H]- 533.425824 236.5
[M+NH4]+ 552.466923 244.4
[M+K]+ 573.396258 228.8
[M+H-H2O]+ 517.430360 227.8
[M+HCOO]- 579.431301 251.5
[M+CH3COO]- 593.446951 255.7
[M+Na-2H]- 555.407766 231.4
[M]+ 534.43255142 249.3
[M]- 534.43364858 249.3
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

patents stripe