CID 5494862

2-[3-(1-ethoxycarbonyl-ethylcarbamoyl)-2,3-dihydroxy-propionylamino]-propionic acid, ethyl ester

Structural Information

Molecular Formula
C14H24N2O8
SMILES
CCOC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)OCC)O)O
InChI
InChI=1S/C14H24N2O8/c1-5-23-13(21)7(3)15-11(19)9(17)10(18)12(20)16-8(4)14(22)24-6-2/h7-10,17-18H,5-6H2,1-4H3,(H,15,19)(H,16,20)/t7-,8-,9-,10-/m0/s1
InChIKey
ZGLFGBRMSONCCN-XKNYDFJKSA-N
Compound name
ethyl (2S)-2-[[(2S,3S)-4-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15326 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16054 179.9
[M+Na]+ 371.14248 202.2
[M-H]- 347.14598 199.6
[M+NH4]+ 366.18708 200.1
[M+K]+ 387.11642 183.0
[M+H-H2O]+ 331.15052 173.1
[M+HCOO]- 393.15146 186.0
[M+CH3COO]- 407.16711 214.8
[M+Na-2H]- 369.12793 173.3
[M]+ 348.15271 186.2
[M]- 348.15381 186.2
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.