CID 445883

L-isoglutamine

Structural Information

Molecular Formula
C5H10N2O3
SMILES
C(CC(=O)O)[C@@H](C(=O)N)N
InChI
InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
InChIKey
AEFLONBTGZFSGQ-VKHMYHEASA-N
Compound name
(4S)-4,5-diamino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

4181
Patents

146.06914 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.07642 130.9
[M+Na]+ 169.05836 136.1
[M-H]- 145.06186 128.8
[M+NH4]+ 164.10296 149.9
[M+K]+ 185.03230 136.1
[M+H-H2O]+ 129.06640 125.5
[M+HCOO]- 191.06734 152.3
[M+CH3COO]- 205.08299 177.1
[M+Na-2H]- 167.04381 132.2
[M]+ 146.06859 127.0
[M]- 146.06969 127.0
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