CID 46937164

Db08623

Structural Information

Molecular Formula
C14H14N2O5S2
SMILES
C=C1CSC(=N[C@@H]1C(=O)O)[C@@H](C(=O)O)NC(=O)CC2=CC=CS2
InChI
InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
InChIKey
VBBNCGUNWSPHOY-QWRGUYRKSA-N
Compound name
(4S)-2-[(R)-carboxy-[(2-thiophen-2-ylacetyl)amino]methyl]-5-methylidene-4H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.03442 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04170 178.1
[M+Na]+ 377.02364 181.5
[M-H]- 353.02714 179.7
[M+NH4]+ 372.06824 189.4
[M+K]+ 392.99758 176.9
[M+H-H2O]+ 337.03168 171.7
[M+HCOO]- 399.03262 183.9
[M+CH3COO]- 413.04827 206.2
[M+Na-2H]- 375.00909 173.2
[M]+ 354.03387 177.3
[M]- 354.03497 177.3
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

No patent data available for this compound.