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]+ 361.13942 182.9
[M+Na]+ 383.12136 184.7
[M-H]- 359.12486 187.4
[M+NH4]+ 378.16596 187.4
[M+K]+ 399.09530 186.9
[M+H-H2O]+ 343.12940 169.5
[M+HCOO]- 405.13034 197.5
[M+CH3COO]- 419.14599 216.2
[M+Na-2H]- 381.10681 180.8
[M]+ 360.13159 192.7
[M]- 360.13269 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.