CID 46854322

Ethylpropionatethio isosampangine

Structural Information

Molecular Formula
C20H16N2O3S
SMILES
CCOC(=O)CCSC1=CC(=O)C2=NC3=CC=CC=C3C4=C2C1=NC=C4
InChI
InChI=1S/C20H16N2O3S/c1-2-25-17(24)8-10-26-16-11-15(23)19-18-13(7-9-21-20(16)18)12-5-3-4-6-14(12)22-19/h3-7,9,11H,2,8,10H2,1H3
InChIKey
MWELEOLPOPGYPR-UHFFFAOYSA-N
Compound name
ethyl 3-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)sulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08817 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09545 183.5
[M+Na]+ 387.07739 193.3
[M-H]- 363.08089 186.4
[M+NH4]+ 382.12199 197.2
[M+K]+ 403.05133 187.3
[M+H-H2O]+ 347.08543 174.3
[M+HCOO]- 409.08637 195.8
[M+CH3COO]- 423.10202 193.4
[M+Na-2H]- 385.06284 189.7
[M]+ 364.08762 192.1
[M]- 364.08872 192.1
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

No patent data available for this compound.