CID 20849429

20314-38-9

Structural Information

Molecular Formula
C11H18N4O3
SMILES
CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCCN
InChI
InChI=1S/C11H18N4O3/c1-15-7-13-6-8(15)5-9(11(17)18)14-10(16)3-2-4-12/h6-7,9H,2-5,12H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKey
HXBKNURIXGGFCX-VIFPVBQESA-N
Compound name
(2S)-2-(4-aminobutanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

111
Patents

254.1379 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.145176 159.2
[M+Na]+ 277.127118 163.9
[M-H]- 253.130624 158.3
[M+NH4]+ 272.171723 173.5
[M+K]+ 293.101058 162.3
[M+H-H2O]+ 237.135160 151.0
[M+HCOO]- 299.136101 179.2
[M+CH3COO]- 313.151751 197.3
[M+Na-2H]- 275.112566 159.1
[M]+ 254.13735142 158.4
[M]- 254.13844858 158.4
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