CID 3034221

Pyridoxine n-acetylthiazolidinecarboxylate

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
CC1=NC=C(C(=C1OC(=O)C2N(CCS2)C(=O)C)CO)CO
InChI
InChI=1S/C14H18N2O5S/c1-8-12(11(7-18)10(6-17)5-15-8)21-14(20)13-16(9(2)19)3-4-22-13/h5,13,17-18H,3-4,6-7H2,1-2H3
InChIKey
VGNNZGLPSPBMAI-UHFFFAOYSA-N
Compound name
[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl] 3-acetyl-1,3-thiazolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09363 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.100906 173.6
[M+Na]+ 349.082848 180.3
[M-H]- 325.086354 175.4
[M+NH4]+ 344.127453 186.1
[M+K]+ 365.056788 177.1
[M+H-H2O]+ 309.090890 166.7
[M+HCOO]- 371.091831 184.6
[M+CH3COO]- 385.107481 200.9
[M+Na-2H]- 347.068296 169.1
[M]+ 326.09308142 176.3
[M]- 326.09417858 176.3
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.