CID 24833901

102906-54-7

Structural Information

Molecular Formula
C15H22N2O4S
SMILES
C[C@@H]1[C@@H]2C(C(=O)N2C(=C1SC3CCNCC3)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C15H22N2O4S/c1-7-11-10(8(2)18)14(19)17(11)12(15(20)21)13(7)22-9-3-5-16-6-4-9/h7-11,16,18H,3-6H2,1-2H3,(H,20,21)/t7-,8-,10?,11-/m1/s1
InChIKey
JLTWSVCXBOMIAI-ZUCSDGAKSA-N
Compound name
(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-piperidin-4-ylsulfanyl-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

326.13004 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13732 174.8
[M+Na]+ 349.11926 177.2
[M-H]- 325.12276 174.5
[M+NH4]+ 344.16386 180.7
[M+K]+ 365.09320 176.4
[M+H-H2O]+ 309.12730 163.0
[M+HCOO]- 371.12824 178.5
[M+CH3COO]- 385.14389 205.4
[M+Na-2H]- 347.10471 167.8
[M]+ 326.12949 180.7
[M]- 326.13059 180.7
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.