CID 17753793

2-amino-3-(cystein-s-yl)-isoxazolidin-5-yl-acetic acid

Structural Information

Molecular Formula
C8H15N3O5S
SMILES
C1[C@@H](ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1
InChIKey
YLODKYYPRFTBNK-KCDKBNATSA-N
Compound name
(2R)-2-amino-3-[[(3R,5R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07324 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08052 158.6
[M+Na]+ 288.06246 160.7
[M-H]- 264.06596 155.6
[M+NH4]+ 283.10706 170.5
[M+K]+ 304.03640 159.7
[M+H-H2O]+ 248.07050 151.9
[M+HCOO]- 310.07144 167.2
[M+CH3COO]- 324.08709 191.7
[M+Na-2H]- 286.04791 153.9
[M]+ 265.07269 153.6
[M]- 265.07379 153.6
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.