CID 203991

15545-42-3

Structural Information

Molecular Formula
C17H19ClN2O5S
SMILES
CC1=C(C=CC(=C1)OCC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)Cl
InChI
InChI=1S/C17H19ClN2O5S/c1-8-6-9(4-5-10(8)18)25-7-11(21)19-12-14(22)20-13(16(23)24)17(2,3)26-15(12)20/h4-6,12-13,15H,7H2,1-3H3,(H,19,21)(H,23,24)/t12-,13+,15-/m1/s1
InChIKey
UPALXUXRXFREQD-VNHYZAJKSA-N
Compound name
(2S,5R,6R)-6-[[2-(4-chloro-3-methylphenoxy)acetyl]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

398.0703 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07758 187.4
[M+Na]+ 421.05952 191.7
[M+NH4]+ 416.10412 190.1
[M+K]+ 437.03346 187.8
[M-H]- 397.06302 184.9
[M+Na-2H]- 419.04497 187.1
[M]+ 398.06975 186.6
[M]- 398.07085 186.6
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.