CID 6478805

Schembl7483187

Structural Information

Molecular Formula
C27H48N4O3S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NC1=NN=C(S1)NCCC(=O)OC(C)(C)C
InChI
InChI=1S/C27H48N4O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(32)29-26-31-30-25(35-26)28-22-21-24(33)34-27(2,3)4/h12-13H,5-11,14-22H2,1-4H3,(H,28,30)(H,29,31,32)/b13-12+
InChIKey
OQDUZISTWFCRFC-OUKQBFOZSA-N
Compound name
tert-butyl 3-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

508.34473 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.35201 232.9
[M+Na]+ 531.33395 232.0
[M-H]- 507.33745 231.1
[M+NH4]+ 526.37855 238.7
[M+K]+ 547.30789 226.4
[M+H-H2O]+ 491.34199 222.7
[M+HCOO]- 553.34293 244.2
[M+CH3COO]- 567.35858 247.2
[M+Na-2H]- 529.31940 226.9
[M]+ 508.34418 242.0
[M]- 508.34528 242.0
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