CID 454753

.alpha.-t ala deriv.

Structural Information

Molecular Formula
C17H17NO2S3
SMILES
CCOC(=O)C(CC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3)N
InChI
InChI=1S/C17H17NO2S3/c1-2-20-17(19)12(18)10-11-5-6-15(22-11)16-8-7-14(23-16)13-4-3-9-21-13/h3-9,12H,2,10,18H2,1H3
InChIKey
FVPVEEAHXZSHDG-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.04214 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04942 187.7
[M+Na]+ 386.03136 197.7
[M-H]- 362.03486 198.0
[M+NH4]+ 381.07596 206.3
[M+K]+ 402.00530 191.9
[M+H-H2O]+ 346.03940 183.3
[M+HCOO]- 408.04034 199.3
[M+CH3COO]- 422.05599 198.8
[M+Na-2H]- 384.01681 181.9
[M]+ 363.04159 193.4
[M]- 363.04269 193.4
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.