CID 16119881

937819-42-6

Structural Information

Molecular Formula
C14H15N5O6S2
SMILES
C=CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(=N\O)/C2=CSC(=N2)N)C(=O)O
InChI
InChI=1S/C14H15N5O6S2/c1-2-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25)6-4-27-14(15)16-6/h2,4,9,11,18,25H,1,3H2,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
InChIKey
QQWICQRBIREQDF-KTFFUYHOSA-N
Compound name
(2R)-2-[(R)-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-carboxymethyl]-5-ethenyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.0464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.053676 186.6
[M+Na]+ 436.035618 187.7
[M-H]- 412.039124 185.0
[M+NH4]+ 431.080223 192.3
[M+K]+ 452.009558 182.9
[M+H-H2O]+ 396.043660 179.4
[M+HCOO]- 458.044601 190.2
[M+CH3COO]- 472.060251 221.0
[M+Na-2H]- 434.021066 182.0
[M]+ 413.04585142 182.4
[M]- 413.04694858 182.4
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.