CID 9571087

Skf 88070

Structural Information

Molecular Formula
C17H20N10O8S4
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4CCNS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C17H20N10O8S4/c1-35-23-9(8-6-37-16(18)20-8)12(28)21-10-13(29)27-11(15(30)31)7(4-36-14(10)27)5-38-17-22-24-25-26(17)3-2-19-39(32,33)34/h6,10,14,19H,2-5H2,1H3,(H2,18,20)(H,21,28)(H,30,31)(H,32,33,34)/b23-9-/t10-,14-/m1/s1
InChIKey
ARWJIPOQKKRGCN-UPRLUYEASA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[1-[2-(sulfoamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

620.03485 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.04213 218.9
[M+Na]+ 643.02407 215.8
[M-H]- 619.02757 216.1
[M+NH4]+ 638.06867 208.9
[M+K]+ 658.99801 213.1
[M+H-H2O]+ 603.03211 206.2
[M+HCOO]- 665.03305 212.2
[M+CH3COO]- 679.04870 258.1
[M+Na-2H]- 641.00952 232.4
[M]+ 620.03430 258.0
[M]- 620.03540 258.0
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.