CID 5478846

L-alanyl-l-alanyl-l-alanyl-l-alanine hydrate

Structural Information

Molecular Formula
C12H22N4O5
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N
InChI
InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1
InChIKey
ZHRZLXZJVUFLNY-XAMCCFCMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

227
Patents

302.15903 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.16631 171.7
[M+Na]+ 325.14825 171.1
[M+NH4]+ 320.19285 198.6
[M+K]+ 341.12219 173.9
[M-H]- 301.15175 166.7
[M+Na-2H]- 323.13370 167.3
[M]+ 302.15848 168.8
[M]- 302.15958 168.8
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