CID 9942455

Asn-ala

Structural Information

Molecular Formula
C7H13N3O4
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C7H13N3O4/c1-3(7(13)14)10-6(12)4(8)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
InChIKey
SJUXYGVRSGTPMC-IMJSIDKUSA-N
Compound name
(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4359
Patents

203.0906 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.09788 145.5
[M+Na]+ 226.07982 148.8
[M-H]- 202.08332 143.2
[M+NH4]+ 221.12442 161.6
[M+K]+ 242.05376 149.6
[M+H-H2O]+ 186.08786 139.1
[M+HCOO]- 248.08880 165.7
[M+CH3COO]- 262.10445 191.4
[M+Na-2H]- 224.06527 143.5
[M]+ 203.09005 140.8
[M]- 203.09115 140.8
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