CID 53246563

Aftobetin

Structural Information

Molecular Formula
C26H32N2O5
SMILES
COCCOCCOCCOC(=O)/C(=C/C1=CC2=C(C=C1)C=C(C=C2)N3CCCCC3)/C#N
InChI
InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+
InChIKey
NRZNTGUFHSJBTD-HKOYGPOVSA-N
Compound name
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

838
Patents

452.2311 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.23838 207.6
[M+Na]+ 475.22032 211.4
[M-H]- 451.22382 209.5
[M+NH4]+ 470.26492 213.8
[M+K]+ 491.19426 204.7
[M+H-H2O]+ 435.22836 190.5
[M+HCOO]- 497.22930 218.3
[M+CH3COO]- 511.24495 238.4
[M+Na-2H]- 473.20577 206.1
[M]+ 452.23055 204.8
[M]- 452.23165 204.8
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

No patent data available for this compound.