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

174
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 237.6
[M+Na]+ 619.12382 246.1
[M-H]- 595.12732 231.6
[M+NH4]+ 614.16842 240.5
[M+K]+ 635.09776 239.6
[M+H-H2O]+ 579.13186 221.4
[M+HCOO]- 641.13280 241.8
[M+CH3COO]- 655.14845 253.4
[M+Na-2H]- 617.10927 245.1
[M]+ 596.13405 273.9
[M]- 596.13515 273.9
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.