CID 6475737

2-[[(2s)-2-amino-3-methyl-butanoyl]amino]-3-[[(e)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid

Structural Information

Molecular Formula
C13H21N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O)N
InChI
InChI=1S/C13H21N3O6/c1-7(2)11(14)12(19)16-8(13(20)21)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1
InChIKey
UWKREYDWLMOEEQ-FPWJMTENSA-N
Compound name
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.14304 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15032 174.5
[M+Na]+ 338.13226 175.5
[M-H]- 314.13576 172.0
[M+NH4]+ 333.17686 189.5
[M+K]+ 354.10620 176.7
[M+H-H2O]+ 298.14030 167.4
[M+HCOO]- 360.14124 180.2
[M+CH3COO]- 374.15689 212.7
[M+Na-2H]- 336.11771 168.8
[M]+ 315.14249 173.2
[M]- 315.14359 173.2
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.