CID 3046219

Brn 5391925

Structural Information

Molecular Formula
C15H22N2O5S
SMILES
CC1CC(OC1C)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C15H22N2O5S/c1-6-5-8(22-7(6)2)11(18)16-9-12(19)17-10(14(20)21)15(3,4)23-13(9)17/h6-10,13H,5H2,1-4H3,(H,16,18)(H,20,21)/t6?,7?,8?,9-,10+,13-/m1/s1
InChIKey
PNYKDVLHLDNKIH-QPGMHPPYSA-N
Compound name
(2S,5R,6R)-6-[(4,5-dimethyloxolane-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12494 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13222 175.6
[M+Na]+ 365.11416 179.0
[M-H]- 341.11766 180.6
[M+NH4]+ 360.15876 185.8
[M+K]+ 381.08810 181.1
[M+H-H2O]+ 325.12220 167.0
[M+HCOO]- 387.12314 184.4
[M+CH3COO]- 401.13879 214.1
[M+Na-2H]- 363.09961 170.3
[M]+ 342.12439 186.4
[M]- 342.12549 186.4
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.