CID 194841

110008-56-5

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

149
Patents

471.01865 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.025926 191.3
[M+Na]+ 494.007868 198.3
[M-H]- 470.011374 194.5
[M+NH4]+ 489.052473 189.5
[M+K]+ 509.981808 197.4
[M+H-H2O]+ 454.015910 178.8
[M+HCOO]- 516.016851 191.0
[M+CH3COO]- 530.032501 197.8
[M+Na-2H]- 491.993316 186.4
[M]+ 471.01810142 207.5
[M]- 471.01919858 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.