CID 3051765

Brn 5399725

Structural Information

Molecular Formula
C18H19N7O6S3
SMILES
CCC1=CN=C(N1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H19N7O6S3/c1-3-10-4-19-17(25(30)31)23(10)5-11(26)20-12-14(27)24-13(16(28)29)9(6-32-15(12)24)7-33-18-22-21-8(2)34-18/h4,12,15H,3,5-7H2,1-2H3,(H,20,26)(H,28,29)/t12-,15-/m1/s1
InChIKey
CHWRITKCNJWHGF-IUODEOHRSA-N
Compound name
(6R,7R)-7-[[2-(5-ethyl-2-nitroimidazol-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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

0
References

0
Patents

525.0559 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.06318 206.0
[M+Na]+ 548.04512 206.3
[M-H]- 524.04862 207.5
[M+NH4]+ 543.08972 201.8
[M+K]+ 564.01906 199.7
[M+H-H2O]+ 508.05316 196.1
[M+HCOO]- 570.05410 205.2
[M+CH3COO]- 584.06975 235.4
[M+Na-2H]- 546.03057 204.5
[M]+ 525.05535 214.7
[M]- 525.05645 214.7
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.