CID 155802074

Palythine-threonine

Structural Information

Molecular Formula
C12H20N2O6
SMILES
CC(C(C(=O)O)N=C1C[C@](CC(=C1OC)N)(CO)O)O
InChI
InChI=1S/C12H20N2O6/c1-6(16)9(11(17)18)14-8-4-12(19,5-15)3-7(13)10(8)20-2/h6,9,15-16,19H,3-5,13H2,1-2H3,(H,17,18)/t6?,9?,12-/m1/s1
InChIKey
JZDSEVPJPQHHQD-ALRJZHFGSA-N
Compound name
2-[[(5R)-3-amino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

288.13214 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.139416 163.2
[M+Na]+ 311.121358 167.2
[M-H]- 287.124864 162.0
[M+NH4]+ 306.165963 177.7
[M+K]+ 327.095298 166.7
[M+H-H2O]+ 271.129400 158.2
[M+HCOO]- 333.130341 179.2
[M+CH3COO]- 347.145991 200.6
[M+Na-2H]- 309.106806 162.1
[M]+ 288.13159142 160.1
[M]- 288.13268858 160.1
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

patents stripe