CID 3310216

(+)-octopinic acid

Structural Information

Molecular Formula
C8H16N2O4
SMILES
CC(C(=O)O)NC(CCCN)C(=O)O
InChI
InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)
InChIKey
ZQKXJZFWRBQTIO-UHFFFAOYSA-N
Compound name
5-amino-2-(1-carboxyethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

204.11101 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 147.4
[M+Na]+ 227.100228 150.6
[M-H]- 203.103734 144.0
[M+NH4]+ 222.144833 163.5
[M+K]+ 243.074168 150.5
[M+H-H2O]+ 187.108270 141.5
[M+HCOO]- 249.109211 166.2
[M+CH3COO]- 263.124861 187.6
[M+Na-2H]- 225.085676 146.5
[M]+ 204.11046142 144.5
[M]- 204.11155858 144.5
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

No patent data available for this compound.