CID 203989

15545-38-7

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CC1=CC=C(C=C1)OCC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C17H20N2O5S/c1-9-4-6-10(7-5-9)24-8-11(20)18-12-14(21)19-13(16(22)23)17(2,3)25-15(12)19/h4-7,12-13,15H,8H2,1-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1
InChIKey
PSHRTKHMFMNJFD-VNHYZAJKSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]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

364.10928 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 182.5
[M+Na]+ 387.09850 186.4
[M-H]- 363.10200 186.7
[M+NH4]+ 382.14310 191.0
[M+K]+ 403.07244 186.8
[M+H-H2O]+ 347.10654 170.9
[M+HCOO]- 409.10748 193.5
[M+CH3COO]- 423.12313 217.3
[M+Na-2H]- 385.08395 179.7
[M]+ 364.10873 195.0
[M]- 364.10983 195.0
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.