CID 17753762

S-2,3-dihydro-5-glycin-2-yl-isoxazol-3-yl-cysteine

Structural Information

Molecular Formula
C8H13N3O5S
SMILES
C1=C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
InChIKey
BKLXHXYNMPKLBR-LFRDXLMFSA-N
Compound name
(2R)-2-amino-3-[[(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.0576 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06488 157.5
[M+Na]+ 286.04682 160.6
[M-H]- 262.05032 155.0
[M+NH4]+ 281.09142 169.6
[M+K]+ 302.02076 159.4
[M+H-H2O]+ 246.05486 150.7
[M+HCOO]- 308.05580 167.6
[M+CH3COO]- 322.07145 191.3
[M+Na-2H]- 284.03227 153.6
[M]+ 263.05705 153.9
[M]- 263.05815 153.9
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.