CID 170455186

(4r,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-hydroxy-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C17H27N3O6S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(C1(O)S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C17H27N3O6S/c1-7-12-11(8(2)21)15(23)20(12)13(16(24)25)17(7,26)27-9-5-10(18-6-9)14(22)19(3)4/h7-13,18,21,26H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-,13?,17?/m1/s1
InChIKey
MRMBMTZSMGUXBC-SLUOAEDESA-N
Compound name
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-hydroxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.16205 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.169326 196.1
[M+Na]+ 424.151268 196.0
[M-H]- 400.154774 196.0
[M+NH4]+ 419.195873 201.9
[M+K]+ 440.125208 197.7
[M+H-H2O]+ 384.159310 186.6
[M+HCOO]- 446.160251 198.7
[M+CH3COO]- 460.175901 222.3
[M+Na-2H]- 422.136716 186.5
[M]+ 401.16150142 204.2
[M]- 401.16259858 204.2
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.