CID 6478822

Schembl7487345

Structural Information

Molecular Formula
C24H43N5O2S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCNC(=O)C
InChI
InChI=1S/C24H43N5O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31)27-24-29-28-23(32-24)26-20-19-25-21(2)30/h10-11H,3-9,12-20H2,1-2H3,(H,25,30)(H,26,28)(H,27,29,31)/b11-10+
InChIKey
DGMCSXYTOXNRCA-ZHACJKMWSA-N
Compound name
(E)-N-[5-(2-acetamidoethylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

465.31375 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.32103 217.4
[M+Na]+ 488.30297 216.8
[M-H]- 464.30647 215.9
[M+NH4]+ 483.34757 224.5
[M+K]+ 504.27691 210.7
[M+H-H2O]+ 448.31101 206.5
[M+HCOO]- 510.31195 232.0
[M+CH3COO]- 524.32760 242.0
[M+Na-2H]- 486.28842 212.4
[M]+ 465.31320 223.8
[M]- 465.31430 223.8
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