CID 6473800

Chembl324592

Structural Information

Molecular Formula
C18H20N2O6
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2/C(=C/CO)/O[C@H]3N2C(=O)C3
InChI
InChI=1S/C18H20N2O6/c1-25-18(24)12(9-11-5-3-2-4-6-11)19-17(23)16-13(7-8-21)26-15-10-14(22)20(15)16/h2-7,12,15-16,21H,8-10H2,1H3,(H,19,23)/b13-7-/t12-,15+,16+/m0/s1
InChIKey
HRWIGJHLGFTGNZ-XXKBKPIJSA-N
Compound name
methyl (2S)-2-[[(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.13214 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 182.9
[M+Na]+ 383.121358 184.7
[M-H]- 359.124864 187.4
[M+NH4]+ 378.165963 187.4
[M+K]+ 399.095298 186.9
[M+H-H2O]+ 343.129400 169.5
[M+HCOO]- 405.130341 197.5
[M+CH3COO]- 419.145991 216.2
[M+Na-2H]- 381.106806 180.8
[M]+ 360.13159142 192.7
[M]- 360.13268858 192.7
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.