CID 52946032

(2s,5r,6r)-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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
1
Annotation Hits

0
References

1031
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 173.9
[M+Na]+ 343.10870 177.4
[M-H]- 319.11220 177.9
[M+NH4]+ 338.15330 184.2
[M+K]+ 359.08264 177.1
[M+H-H2O]+ 303.11674 162.1
[M+HCOO]- 365.11768 185.0
[M+CH3COO]- 379.13333 208.3
[M+Na-2H]- 341.09415 172.1
[M]+ 320.11893 183.3
[M]- 320.12003 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe