CID 125871

96036-10-1

Structural Information

Molecular Formula
C15H21N3O5S2
SMILES
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)O
InChI
InChI=1S/C15H21N3O5S2/c1-6(19)9-12(21)18-10(14(22)23)15(25-13(9)18)24-7-4-8(16-5-7)11(20)17(2)3/h6-9,13,16,19H,4-5H2,1-3H3,(H,22,23)/t6-,7+,8+,9+,13-/m1/s1
InChIKey
OMSJJBDAJCLUCT-WDQDWKLCSA-N
Compound name
(5R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-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
1
Annotation Hits

2
References

2
Patents

387.09225 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09953 189.2
[M+Na]+ 410.08147 187.5
[M+NH4]+ 405.12607 188.9
[M+K]+ 426.05541 188.9
[M-H]- 386.08497 184.1
[M+Na-2H]- 408.06692 183.1
[M]+ 387.09170 186.3
[M]- 387.09280 186.3
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