CID 13891595

Ala-asp-gly

Structural Information

Molecular Formula
C9H15N3O6
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N
InChI
InChI=1S/C9H15N3O6/c1-4(10)8(17)12-5(2-6(13)14)9(18)11-3-7(15)16/h4-5H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKey
KIUYPHAMDKDICO-WHFBIAKZSA-N
Compound name
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23254
Patents

261.0961 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10338 157.5
[M+Na]+ 284.08532 159.4
[M-H]- 260.08882 154.0
[M+NH4]+ 279.12992 170.5
[M+K]+ 300.05926 160.6
[M+H-H2O]+ 244.09336 150.7
[M+HCOO]- 306.09430 175.8
[M+CH3COO]- 320.10995 199.9
[M+Na-2H]- 282.07077 154.3
[M]+ 261.09555 154.2
[M]- 261.09665 154.2
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