CID 206273

Brn 5391653

Structural Information

Molecular Formula
C14H20N2O5S
SMILES
CC1CCC(O1)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C14H20N2O5S/c1-6-4-5-7(21-6)10(17)15-8-11(18)16-9(13(19)20)14(2,3)22-12(8)16/h6-9,12H,4-5H2,1-3H3,(H,15,17)(H,19,20)/t6?,7?,8-,9+,12-/m1/s1
InChIKey
BDIYHJQDINQRFV-WYNVUNRPSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[(5-methyloxolane-2-carbonyl)amino]-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

328.10928 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11656 171.2
[M+Na]+ 351.09850 174.3
[M-H]- 327.10200 176.2
[M+NH4]+ 346.14310 181.7
[M+K]+ 367.07244 176.6
[M+H-H2O]+ 311.10654 162.4
[M+HCOO]- 373.10748 180.5
[M+CH3COO]- 387.12313 209.9
[M+Na-2H]- 349.08395 166.9
[M]+ 328.10873 181.4
[M]- 328.10983 181.4
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.