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
3
Annotation Hits

78
References

1152
Patents

270.12158 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.128856 157.2
[M+Na]+ 293.110798 162.8
[M-H]- 269.114304 160.8
[M+NH4]+ 288.155403 166.9
[M+K]+ 309.084738 161.0
[M+H-H2O]+ 253.118840 151.3
[M+HCOO]- 315.119781 172.9
[M+CH3COO]- 329.135431 204.9
[M+Na-2H]- 291.096246 157.7
[M]+ 270.12103142 158.1
[M]- 270.12212858 158.1
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

patents stripe