CID 440238

Chebi:58631

Structural Information

Molecular Formula
C10H16N4O3
SMILES
C1=C(NC=N1)CCNC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
InChIKey
BGNAGOFSEBNIJN-QMMMGPOBSA-N
Compound name
(2S)-2-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

17
Patents

240.12224 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12952 154.7
[M+Na]+ 263.11146 158.4
[M-H]- 239.11496 152.2
[M+NH4]+ 258.15606 168.5
[M+K]+ 279.08540 156.3
[M+H-H2O]+ 223.11950 146.5
[M+HCOO]- 285.12044 173.6
[M+CH3COO]- 299.13609 190.7
[M+Na-2H]- 261.09691 155.4
[M]+ 240.12169 151.2
[M]- 240.12279 151.2
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