CID 6439630

Antibiotic ps 8 sodium salt

Structural Information

Molecular Formula
C14H18N2O4S
SMILES
CC(C)C1C2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C
InChI
InChI=1S/C14H18N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h4-5,7,9,11H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+
InChIKey
LMCMRDZMDLAQJY-SNAWJCMRSA-N
Compound name
3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

116
Patents

310.09872 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.105996 173.9
[M+Na]+ 333.087938 177.3
[M-H]- 309.091444 175.0
[M+NH4]+ 328.132543 182.8
[M+K]+ 349.061878 177.5
[M+H-H2O]+ 293.095980 161.9
[M+HCOO]- 355.096921 184.6
[M+CH3COO]- 369.112571 208.9
[M+Na-2H]- 331.073386 168.3
[M]+ 310.09817142 185.2
[M]- 310.09926858 185.2
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