CID 9852239

(6r,7r)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C21H26N9O8S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)O
InChI
InChI=1S/C21H25N9O8S2/c1-21(2,19(36)37)38-26-11(14-25-20(23)40-27-14)15(32)24-12-16(33)30-13(18(34)35)9(8-39-17(12)30)7-28-4-3-10(22)29(28)5-6-31/h3-4,12,17,22,31H,5-8H2,1-2H3,(H5,23,24,25,27,32,34,35,36,37)/p+1/b26-11-/t12-,17-/m1/s1
InChIKey
CAIPYEFWFYRHKZ-QDECCPLTSA-O
Compound name
(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-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

596.1346 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14188 228.7
[M+Na]+ 619.12382 236.0
[M+NH4]+ 614.16842 232.8
[M+K]+ 635.09776 230.9
[M-H]- 595.12732 226.3
[M+Na-2H]- 617.10927 240.2
[M]+ 596.13405 230.9
[M]- 596.13515 230.9
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.