CID 13748388

Octopinic acid

Structural Information

Molecular Formula
C8H16N2O4
SMILES
C[C@H](C(=O)O)N[C@@H](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)/t5-,6+/m1/s1
InChIKey
ZQKXJZFWRBQTIO-RITPCOANSA-N
Compound name
(2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

204.11101 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.11829 146.9
[M+Na]+ 227.10023 150.7
[M+NH4]+ 222.14483 150.5
[M+K]+ 243.07417 150.3
[M-H]- 203.10373 143.0
[M+Na-2H]- 225.08568 145.4
[M]+ 204.11046 145.4
[M]- 204.11156 145.4
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