CID 6479613

3-[2-(2-amino-pentanoylamino)-2-carboxy-ethylcarbamoyl]-acrylic acid, methyl ester

Structural Information

Molecular Formula
C13H21N3O6
SMILES
CCC[C@@H](C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O)N
InChI
InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b6-5+/t8-,9?/m0/s1
InChIKey
VPAYKVCGIALSKL-BHJVXSBISA-N
Compound name
2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.14304 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15032 174.2
[M+Na]+ 338.13226 175.3
[M-H]- 314.13576 171.6
[M+NH4]+ 333.17686 189.6
[M+K]+ 354.10620 175.8
[M+H-H2O]+ 298.14030 166.8
[M+HCOO]- 360.14124 184.0
[M+CH3COO]- 374.15689 211.7
[M+Na-2H]- 336.11771 169.7
[M]+ 315.14249 173.5
[M]- 315.14359 173.5
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.