CID 137205964

(2s)-2-(methylamino)-3-(4,4,5,9-tetraoxo-1,2,3,6-tetrahydropyrrolo[3,2-g][1,4]benzothiazin-8-yl)propanoic acid; 2,2,2-trifluoroacetic acid

Structural Information

Molecular Formula
C14H15N3O6S
SMILES
CN[C@@H](CC1=CN=C2C1=C(C3=NCCS(=O)(=O)C3=C2O)O)C(=O)O
InChI
InChI=1S/C14H15N3O6S/c1-15-7(14(20)21)4-6-5-17-9-8(6)11(18)10-13(12(9)19)24(22,23)3-2-16-10/h5,7,15,18-19H,2-4H2,1H3,(H,20,21)/t7-/m0/s1
InChIKey
BQIMLSJVGJRYMP-ZETCQYMHSA-N
Compound name
(2S)-3-(5,9-dihydroxy-4,4-dioxo-2,3-dihydropyrrolo[3,2-g][1,4]benzothiazin-8-yl)-2-(methylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.06815 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07543 172.7
[M+Na]+ 376.05737 182.5
[M-H]- 352.06087 172.7
[M+NH4]+ 371.10197 187.2
[M+K]+ 392.03131 178.4
[M+H-H2O]+ 336.06541 167.6
[M+HCOO]- 398.06635 184.1
[M+CH3COO]- 412.08200 207.3
[M+Na-2H]- 374.04282 176.2
[M]+ 353.06760 178.0
[M]- 353.06870 178.0
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.