CID 198271

L-glutamine, n-(1-cyanoethyl)-

Structural Information

Molecular Formula
C8H13N3O3
SMILES
CC(C#N)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C8H13N3O3/c1-5(4-9)11-6(8(13)14)2-3-7(10)12/h5-6,11H,2-3H2,1H3,(H2,10,12)(H,13,14)/t5?,6-/m0/s1
InChIKey
FAQAZBKSKXWMNA-GDVGLLTNSA-N
Compound name
(2S)-5-amino-2-(1-cyanoethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.09569 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10297 148.0
[M+Na]+ 222.08491 153.3
[M-H]- 198.08841 146.5
[M+NH4]+ 217.12951 163.1
[M+K]+ 238.05885 153.9
[M+H-H2O]+ 182.09295 135.5
[M+HCOO]- 244.09389 164.7
[M+CH3COO]- 258.10954 200.6
[M+Na-2H]- 220.07036 147.6
[M]+ 199.09514 140.6
[M]- 199.09624 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.