CID 9950244

Sulopenem

Structural Information

Molecular Formula
C12H15NO5S3
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CC[S@@](=O)C3)C(=O)O)O
InChI
InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,10-,21-/m1/s1
InChIKey
FLSUCZWOEMTFAQ-PRBGKLEPSA-N
Compound name
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(1R,3S)-1-oxothiolan-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

2136
Patents

349.01123 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.01851 170.4
[M+Na]+ 372.00045 170.6
[M+NH4]+ 367.04505 172.3
[M+K]+ 387.97439 169.0
[M-H]- 348.00395 166.6
[M+Na-2H]- 369.98590 165.6
[M]+ 349.01068 168.9
[M]- 349.01178 168.9
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