CID 52946032

1406-05-9

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CC1([C@@H](N2C[C@H]([C@H]2S1)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C16H20N2O3S/c1-16(2)13(15(20)21)18-9-11(14(18)22-16)17-12(19)8-10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,13+,14-/m1/s1
InChIKey
WAYJCOBMBRPWED-KWCYVHTRSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41727
References

0
Patents

320.11948 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 173.1
[M+Na]+ 343.10870 176.6
[M+NH4]+ 338.15330 177.1
[M+K]+ 359.08264 172.2
[M-H]- 319.11220 171.6
[M+Na-2H]- 341.09415 174.2
[M]+ 320.11893 172.2
[M]- 320.12003 172.2
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.