CID 112072

Anserine

Structural Information

Molecular Formula
C10H16N4O3
SMILES
CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN
InChI
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKey
MYYIAHXIVFADCU-QMMMGPOBSA-N
Compound name
(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

333
References

12749
Patents

240.12224 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.12952 154.7
[M+Na]+ 263.11146 160.4
[M+NH4]+ 258.15606 158.4
[M+K]+ 279.08540 160.5
[M-H]- 239.11496 152.5
[M+Na-2H]- 261.09691 155.8
[M]+ 240.12169 154.0
[M]- 240.12279 154.0
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