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 195.7
[M+Na]+ 504.03149 196.1
[M-H]- 480.03499 199.7
[M+NH4]+ 499.07609 195.5
[M+K]+ 520.00543 189.5
[M+H-H2O]+ 464.03953 183.6
[M+HCOO]- 526.04047 198.2
[M+CH3COO]- 540.05612 230.5
[M+Na-2H]- 502.01694 195.9
[M]+ 481.04172 204.0
[M]- 481.04282 204.0
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.