CID 65633

Ritipenem

Structural Information

Molecular Formula
C10H12N2O6S
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)O)O
InChI
InChI=1S/C10H12N2O6S/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16)/t3-,5+,8-/m1/s1
InChIKey
IKQNRQOUOZJHTR-UWBRJAPDSA-N
Compound name
(5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

69
References

2245
Patents

288.0416 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04888 162.3
[M+Na]+ 311.03082 165.6
[M-H]- 287.03432 161.8
[M+NH4]+ 306.07542 170.6
[M+K]+ 327.00476 167.5
[M+H-H2O]+ 271.03886 150.4
[M+HCOO]- 333.03980 172.2
[M+CH3COO]- 347.05545 200.6
[M+Na-2H]- 309.01627 157.6
[M]+ 288.04105 172.9
[M]- 288.04215 172.9
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