CID 22675590

L-acetopine

Structural Information

Molecular Formula
C8H16N4O4
SMILES
C(CC(C(=O)O)NCC(=O)O)CN=C(N)N
InChI
InChI=1S/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11)
InChIKey
LJNDQMBPIQGDNB-UHFFFAOYSA-N
Compound name
2-(carboxymethylamino)-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

232.11716 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12444 152.8
[M+Na]+ 255.10638 154.4
[M+NH4]+ 250.15098 155.2
[M+K]+ 271.08032 154.6
[M-H]- 231.10988 149.4
[M+Na-2H]- 253.09183 150.8
[M]+ 232.11661 150.8
[M]- 232.11771 150.8
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

patents stripe