CID 9690115

Kp-736

Structural Information

Molecular Formula
C21H18N8O8S4
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC3=CC(=O)C(=CN3O)O)/C4=CSC(=N4)N)C(=O)O)CSC5=CN=NS5
InChI
InChI=1S/C21H18N8O8S4/c22-21-24-10(7-40-21)14(26-37-4-9-1-11(30)12(31)3-28(9)36)17(32)25-15-18(33)29-16(20(34)35)8(6-39-19(15)29)5-38-13-2-23-27-41-13/h1-3,7,15,19,31,36H,4-6H2,(H2,22,24)(H,25,32)(H,34,35)/b26-14-/t15-,19-/m1/s1
InChIKey
PKNTVKPWSREWQQ-ARLAXHMGSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

638.01306 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.02034 220.1
[M+Na]+ 661.00228 218.7
[M-H]- 637.00578 220.3
[M+NH4]+ 656.04688 210.5
[M+K]+ 676.97622 215.0
[M+H-H2O]+ 621.01032 207.8
[M+HCOO]- 683.01126 214.0
[M+CH3COO]- 697.02691 258.9
[M+Na-2H]- 658.98773 220.8
[M]+ 638.01251 228.6
[M]- 638.01361 228.6
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

patents stripe