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
8
Annotation Hits

41752
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 173.9
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.