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

0
Patents

288.13214 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13942 163.2
[M+Na]+ 311.12136 167.2
[M-H]- 287.12486 162.0
[M+NH4]+ 306.16596 177.7
[M+K]+ 327.09530 166.7
[M+H-H2O]+ 271.12940 158.2
[M+HCOO]- 333.13034 179.2
[M+CH3COO]- 347.14599 200.6
[M+Na-2H]- 309.10681 162.1
[M]+ 288.13159 160.1
[M]- 288.13269 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

No patent data available for this compound.