CID 128302

Ta-0910 acid-type

Structural Information

Molecular Formula
C17H22N6O6
SMILES
CN1C[C@@](NC1=O)(C[C@@H](C(=O)N2CCC[C@H]2C(=O)O)N)C(=O)C3=NC=CC(=O)N3
InChI
InChI=1S/C17H22N6O6/c1-22-8-17(21-16(22)29,12(25)13-19-5-4-11(24)20-13)7-9(18)14(26)23-6-2-3-10(23)15(27)28/h4-5,9-10H,2-3,6-8,18H2,1H3,(H,21,29)(H,27,28)(H,19,20,24)/t9-,10-,17-/m0/s1
InChIKey
JOUVZSDETNOQNE-YMNVWFMLSA-N
Compound name
(2S)-1-[(2S)-2-amino-3-[(4S)-1-methyl-2-oxo-4-(6-oxo-1H-pyrimidine-2-carbonyl)imidazolidin-4-yl]propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.1601 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.16738 187.8
[M+Na]+ 429.14932 191.3
[M+NH4]+ 424.19392 188.4
[M+K]+ 445.12326 195.0
[M-H]- 405.15282 183.8
[M+Na-2H]- 427.13477 188.0
[M]+ 406.15955 186.0
[M]- 406.16065 186.0
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

No patent data available for this compound.