CID 16122514

L-asparaginyl-l-asparagine

Structural Information

Molecular Formula
C8H14N4O5
SMILES
C([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)C(=O)N
InChI
InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)/t3-,4-/m0/s1
InChIKey
RJUHZPRQRQLCFL-IMJSIDKUSA-N
Compound name
(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70544
Patents

246.09642 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10370 154.2
[M+Na]+ 269.08564 156.2
[M-H]- 245.08914 151.3
[M+NH4]+ 264.13024 167.6
[M+K]+ 285.05958 157.4
[M+H-H2O]+ 229.09368 147.0
[M+HCOO]- 291.09462 173.9
[M+CH3COO]- 305.11027 202.2
[M+Na-2H]- 267.07109 150.0
[M]+ 246.09587 148.2
[M]- 246.09697 148.2
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