CID 154998

Emd 29946

Structural Information

Molecular Formula
C17H15Cl2N7O5S2
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O
InChI
InChI=1S/C17H15Cl2N7O5S2/c1-24-17(21-22-23-24)33-6-7-5-32-15-11(14(29)26(15)12(7)16(30)31)20-10(27)4-25-2-8(18)13(28)9(19)3-25/h2-3,11,15H,4-6H2,1H3,(H,20,27)(H,30,31)/t11-,15-/m1/s1
InChIKey
NNQCIZQDYVZIPK-IAQYHMDHSA-N
Compound name
(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-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

2
References

0
Patents

530.9953 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.00258 199.4
[M+Na]+ 553.98452 205.9
[M-H]- 529.98802 200.3
[M+NH4]+ 549.02912 195.3
[M+K]+ 569.95846 202.6
[M+H-H2O]+ 513.99256 186.2
[M+HCOO]- 575.99350 192.3
[M+CH3COO]- 590.00915 241.0
[M+Na-2H]- 551.96997 194.7
[M]+ 530.99475 214.2
[M]- 530.99585 214.2
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.