CID 194841

Bk-218

Structural Information

Molecular Formula
C15H14ClN7O5S2
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC(=NO4)Cl)SC2)C(=O)O
InChI
InChI=1S/C15H14ClN7O5S2/c1-22-15(18-20-21-22)30-5-6-4-29-13-10(12(25)23(13)11(6)14(26)27)17-9(24)3-7-2-8(16)19-28-7/h2,10,13H,3-5H2,1H3,(H,17,24)(H,26,27)/t10-,13-/m1/s1
InChIKey
NMEWAZCSMCADOV-ZWNOBZJWSA-N
Compound name
(6R,7R)-7-[[2-(3-chloro-1,2-oxazol-5-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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

3
References

138
Patents

471.01865 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.02593 191.3
[M+Na]+ 494.00787 198.3
[M-H]- 470.01137 194.5
[M+NH4]+ 489.05247 189.5
[M+K]+ 509.98181 197.4
[M+H-H2O]+ 454.01591 178.8
[M+HCOO]- 516.01685 191.0
[M+CH3COO]- 530.03250 197.8
[M+Na-2H]- 491.99332 186.4
[M]+ 471.01810 207.5
[M]- 471.01920 207.5
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.