CID 100935628

(4r,5r,6s)-3-[[(6s)-6,7-dihydro-5h-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
C[C@@H]1[C@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C16H19N3O4S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)24-9-5-10-17-3-4-18(10)6-9/h3-4,7-9,11-12,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,9+,11-,12+/m1/s1
InChIKey
SYFIHQJVKJGGGB-VZSYODPGSA-N
Compound name
(4R,5R,6S)-3-[[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11690 180.5
[M+Na]+ 372.09884 186.3
[M-H]- 348.10234 183.8
[M+NH4]+ 367.14344 190.0
[M+K]+ 388.07278 186.5
[M+H-H2O]+ 332.10688 171.1
[M+HCOO]- 394.10782 188.6
[M+CH3COO]- 408.12347 211.8
[M+Na-2H]- 370.08429 172.3
[M]+ 349.10907 193.0
[M]- 349.11017 193.0
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.