CID 86583338

Bacilysin

Structural Information

Molecular Formula
C12H18N2O5
SMILES
C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)O)N
InChI
InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1
InChIKey
XFOUAXMJRHNTOP-PFQXTLEHSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

77
References

394
Patents

270.12158 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12886 158.8
[M+Na]+ 293.11080 165.5
[M+NH4]+ 288.15540 164.0
[M+K]+ 309.08474 166.1
[M-H]- 269.11430 165.7
[M+Na-2H]- 291.09625 160.1
[M]+ 270.12103 162.1
[M]- 270.12213 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.