CID 197244

N-l-alanyl-3-(((3-(aminocarbonyl)oxiranyl)carbonyl)amino)-l-alanine

Structural Information

Molecular Formula
C10H16N4O6
SMILES
C[C@@H](C(=O)OC(=O)[C@H](CNC(=O)[C@H]1[C@@H](O1)C(=O)N)N)N
InChI
InChI=1S/C10H16N4O6/c1-3(11)9(17)20-10(18)4(12)2-14-8(16)6-5(19-6)7(13)15/h3-6H,2,11-12H2,1H3,(H2,13,15)(H,14,16)/t3-,4-,5+,6+/m0/s1
InChIKey
ZJOXNGKKGAAFJU-UNTFVMJOSA-N
Compound name
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

288.107 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11428 159.9
[M+Na]+ 311.09622 164.7
[M-H]- 287.09972 163.7
[M+NH4]+ 306.14082 167.3
[M+K]+ 327.07016 164.2
[M+H-H2O]+ 271.10426 152.7
[M+HCOO]- 333.10520 180.1
[M+CH3COO]- 347.12085 213.5
[M+Na-2H]- 309.08167 157.4
[M]+ 288.10645 161.2
[M]- 288.10755 161.2
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

patents stripe