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

54
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 151.7
[M+Na]+ 255.10638 153.8
[M-H]- 231.10988 149.1
[M+NH4]+ 250.15098 166.2
[M+K]+ 271.08032 154.1
[M+H-H2O]+ 215.11442 144.4
[M+HCOO]- 277.11536 173.5
[M+CH3COO]- 291.13101 199.0
[M+Na-2H]- 253.09183 151.0
[M]+ 232.11661 147.2
[M]- 232.11771 147.2
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