CID 9589346

Thiazolium, 3-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, (6r-(6-alpha,7-beta(z)))-, sulfate (1:1) (salt)

Structural Information

Molecular Formula
C17H17N6O5S3
SMILES
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CSC=C4)C(=O)O
InChI
InChI=1S/C17H16N6O5S3/c1-28-21-10(9-6-31-17(18)19-9)13(24)20-11-14(25)23-12(16(26)27)8(5-30-15(11)23)4-22-2-3-29-7-22/h2-3,6-7,11,15H,4-5H2,1H3,(H3-,18,19,20,24,26,27)/p+1/b21-10+/t11-,15-/m1/s1
InChIKey
BRRKAKGHFZKJAQ-SREUQGABSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1,3-thiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.04227 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.04955 192.1
[M+Na]+ 504.03149 194.3
[M+NH4]+ 499.07609 192.8
[M+K]+ 520.00543 193.7
[M-H]- 480.03499 192.3
[M+Na-2H]- 502.01694 192.6
[M]+ 481.04172 192.1
[M]- 481.04282 192.1
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.