CID 3046217

Brn 5393918

Structural Information

Molecular Formula
C20H24N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3CCC(O3)CC4=CC=CC=C4)C(=O)O)C
InChI
InChI=1S/C20H24N2O5S/c1-20(2)15(19(25)26)22-17(24)14(18(22)28-20)21-16(23)13-9-8-12(27-13)10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3,(H,21,23)(H,25,26)/t12?,13?,14-,15+,18-/m1/s1
InChIKey
OYGSSVZPGFVMGY-UPYBYFBQSA-N
Compound name
(2S,5R,6R)-6-[(5-benzyloxolane-2-carbonyl)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

404.1406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.147876 190.9
[M+Na]+ 427.129818 193.0
[M-H]- 403.133324 198.6
[M+NH4]+ 422.174423 198.1
[M+K]+ 443.103758 194.2
[M+H-H2O]+ 387.137860 180.3
[M+HCOO]- 449.138801 199.9
[M+CH3COO]- 463.154451 223.1
[M+Na-2H]- 425.115266 185.8
[M]+ 404.14005142 200.9
[M]- 404.14114858 200.9
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.