CID 170454908

(2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-3-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C19H17ClFN3O6S
SMILES
CC1=C(C(=NO1)C2=C(C=CC(=C2Cl)O)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
InChI
InChI=1S/C19H17ClFN3O6S/c1-6-9(12(23-30-6)10-7(21)4-5-8(25)11(10)20)15(26)22-13-16(27)24-14(18(28)29)19(2,3)31-17(13)24/h4-5,13-14,17,25H,1-3H3,(H,22,26)(H,28,29)/t13-,14+,17-/m1/s1
InChIKey
JNRKDNAXAPVPFO-JKIFEVAISA-N
Compound name
(2S,5R,6R)-6-[[3-(2-chloro-6-fluoro-3-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.05106 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.058336 199.5
[M+Na]+ 492.040278 206.6
[M-H]- 468.043784 205.5
[M+NH4]+ 487.084883 204.0
[M+K]+ 508.014218 206.0
[M+H-H2O]+ 452.048320 189.4
[M+HCOO]- 514.049261 203.6
[M+CH3COO]- 528.064911 233.6
[M+Na-2H]- 490.025726 193.2
[M]+ 469.05051142 214.6
[M]- 469.05160858 214.6
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

No patent data available for this compound.