CID 665493

Glyceryl lactopalmitate

Structural Information

Molecular Formula
C20H16N6O2S
SMILES
COC1=C(C(=CC=C1)OC)C2=NN3C(=NN=C3S2)C4=CC(=NN4)C5=CC=CC=C5
InChI
InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)
InChIKey
FADKMVWORSHBKJ-UHFFFAOYSA-N
Compound name
6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

456
Patents

404.10553 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11281 190.4
[M+Na]+ 427.09475 204.7
[M-H]- 403.09825 199.6
[M+NH4]+ 422.13935 200.3
[M+K]+ 443.06869 197.8
[M+H-H2O]+ 387.10279 181.8
[M+HCOO]- 449.10373 207.1
[M+CH3COO]- 463.11938 201.5
[M+Na-2H]- 425.08020 188.3
[M]+ 404.10498 199.2
[M]- 404.10608 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe