CID 170455342

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

Structural Information

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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.058336 193.8
[M+Na]+ 492.040278 199.5
[M-H]- 468.043784 199.1
[M+NH4]+ 487.084883 199.4
[M+K]+ 508.014218 194.0
[M+H-H2O]+ 452.048320 188.4
[M+HCOO]- 514.049261 198.0
[M+CH3COO]- 528.064911 222.7
[M+Na-2H]- 490.025726 192.9
[M]+ 469.05051142 205.2
[M]- 469.05160858 205.2
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.